#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2009-02-23 at 14:53:11
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : c:\wingx\files\cifdoc.dat
#  CIF files read  : theomono
 

data_theomono
 
_audit_creation_date                    2009-02-23T14:53:11-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#------------------ CHEMICAL INFORMATION ------------------------------------#
 
_chemical_formula_sum                   'As2 Cu3.20 O10'
_chemical_formula_weight                513.17
 
#------------------ UNIT CELL INFORMATION -----------------------------------#
 
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
 
_cell_length_a                          19.158(3)
_cell_length_b                          2.9361(6)
_cell_length_c                          9.1927(16)
_cell_angle_alpha                       90
_cell_angle_beta                        103.257(13)
_cell_angle_gamma                       90
_cell_volume                            503.31(16)
_cell_formula_units_Z                   2.5
_cell_measurement_temperature           293
 
#------------------ CRYSTAL INFORMATION -------------------------------------#
 
_exptl_crystal_density_diffrn           4.233
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    597
_exptl_absorpt_coefficient_mu           16.561
_exptl_absorpt_correction_type          analytical
_exptl_absorpt_correction_T_min		0.420
_exptl_absorpt_correction_T_max 	0.780
_exptl_crystal_size_min  		0.015
_exptl_crystal_size_mid 		0.045
_exptl_crystal_size_max 		0.085
 
#------------------ DATA COLLECTION INFORMATION -----------------------------#
 
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_reflns_number                   617
_diffrn_reflns_av_R_equivalents         0
_diffrn_reflns_limit_h_min              -24
_diffrn_reflns_limit_h_max              23
_diffrn_reflns_limit_k_min              -3
_diffrn_reflns_limit_k_max              3
_diffrn_reflns_limit_l_min              -4
_diffrn_reflns_limit_l_max              11
_diffrn_reflns_theta_min                2.18
_diffrn_reflns_theta_max                26.93
_diffrn_reflns_theta_full               26.93
_diffrn_measured_fraction_theta_max
                                        0.942
_diffrn_measured_fraction_theta_full
                                        0.942
_reflns_number_total                    617
_reflns_number_gt                       552
_reflns_threshold_expression            >2sigma(I)
 
#------------------ COMPUTER PROGRAMS USED ----------------------------------#
 
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
 
#------------------ REFINEMENT INFORMATION ----------------------------------#
 
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0001P)²+8.2057P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           none
_refine_ls_extinction_method            SHELXL
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef              0.004(1)
_refine_ls_number_reflns                617
_refine_ls_number_parameters            60
_refine_ls_number_restraints            0
_refine_ls_R_factor_gt                  0.0689
_refine_ls_wR_factor_ref                0.1882
_refine_ls_goodness_of_fit_ref          1.289
_refine_ls_restrained_S_all             1.289
_refine_ls_shift/su_max                 0
_refine_diff_density_max                2.381
_refine_diff_density_min                -1.709
 
#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_group
    _atom_site_disorder_assembly
Cu1 Cu 0.42734(14) 0 0.1752(3) 0.0233(9) Uani 1 d S . .
Cu2 Cu 0.67195(15) 0 0.4774(3) 0.0211(8) Uani 1 d S . .
As3 As 0.58260(19) -0.5 0.1689(4) 0.0321(11) Uani 0.67 d SP . .
As4 As 0.7258(2) -0.5 0.8049(4) 0.0329(11) Uani 0.67 d SP . .
O1 O 0.7155(9) -0.5 0.6094(17) 0.025(3) Uani 1 d S . .
O2 O 0.6226(10) -0.5 0.357(2) 0.037(4) Uani 1 d S . .
O3 O 0.4937(8) -0.5 0.1714(19) 0.027(4) Uani 1 d S . .
O4 O 0.6388(8) -0.5 0.824(2) 0.031(4) Uani 1 d S . .
O5 O 0.761(3) 0 0.872(6) 0.18(2) Uiso 1 d S . .
O6 O 0.604(4) 0 0.109(8) 0.25(3) Uiso 1 d S . .
W7 O 0.480(3) 0 0.472(6) 0.071(16) Uiso 0.5 d SP . .
 
 
 
#------------------ MOLECULAR GEOMETRY --------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Cu1 O4 1.941(9) 5_646 ?
Cu1 O4 1.941(9) 5_656 ?
Cu1 O3 1.947(9) . ?
Cu1 O3 1.947(9) 1_565 ?
Cu1 Cu1 2.9361(6) 1_545 ?
Cu1 Cu1 2.9361(6) 1_565 ?
Cu2 O2 1.947(11) . ?
Cu2 O2 1.947(11) 1_565 ?
Cu2 O1 1.965(11) 1_565 ?
Cu2 O1 1.965(11) . ?
Cu2 Cu2 2.9361(6) 1_565 ?
Cu2 Cu2 2.9361(6) 1_545 ?
As3 O6 1.65(3) . ?
As3 O6 1.65(3) 1_545 ?
As3 O3 1.709(14) . ?
As3 O2 1.725(18) . ?
As4 O5 1.68(3) . ?
As4 O5 1.68(3) 1_545 ?
As4 O4 1.716(14) . ?
As4 O1 1.763(15) . ?
O1 Cu2 1.965(11) 1_545 ?
O2 Cu2 1.947(11) 1_545 ?
O3 Cu1 1.947(9) 1_545 ?
O4 Cu1 1.941(9) 5_646 ?
O4 Cu1 1.941(9) 5_656 ?
O5 As4 1.68(3) 1_565 ?
O6 As3 1.65(3) 1_565 ?
W7 W7 0.82(10) 5_656 ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
O4 Cu1 O4 98.3(6) 5_646 5_656 ?
O4 Cu1 O3 81.9(4) 5_646 . ?
O4 Cu1 O3 179.2(7) 5_656 . ?
O4 Cu1 O3 179.2(7) 5_646 1_565 ?
O4 Cu1 O3 81.9(4) 5_656 1_565 ?
O3 Cu1 O3 97.9(6) . 1_565 ?
O4 Cu1 Cu1 40.8(3) 5_646 1_545 ?
O4 Cu1 Cu1 139.2(3) 5_656 1_545 ?
O3 Cu1 Cu1 41.1(3) . 1_545 ?
O3 Cu1 Cu1 138.9(3) 1_565 1_545 ?
O4 Cu1 Cu1 139.2(3) 5_646 1_565 ?
O4 Cu1 Cu1 40.8(3) 5_656 1_565 ?
O3 Cu1 Cu1 138.9(3) . 1_565 ?
O3 Cu1 Cu1 41.1(3) 1_565 1_565 ?
Cu1 Cu1 Cu1 180 1_545 1_565 ?
O2 Cu2 O2 97.9(8) . 1_565 ?
O2 Cu2 O1 175.0(8) . 1_565 ?
O2 Cu2 O1 82.5(5) 1_565 1_565 ?
O2 Cu2 O1 82.5(5) . . ?
O2 Cu2 O1 175.0(8) 1_565 . ?
O1 Cu2 O1 96.7(7) 1_565 . ?
O2 Cu2 Cu2 138.9(4) . 1_565 ?
O2 Cu2 Cu2 41.1(4) 1_565 1_565 ?
O1 Cu2 Cu2 41.6(4) 1_565 1_565 ?
O1 Cu2 Cu2 138.4(4) . 1_565 ?
O2 Cu2 Cu2 41.1(4) . 1_545 ?
O2 Cu2 Cu2 138.9(4) 1_565 1_545 ?
O1 Cu2 Cu2 138.4(4) 1_565 1_545 ?
O1 Cu2 Cu2 41.6(4) . 1_545 ?
Cu2 Cu2 Cu2 180 1_565 1_545 ?
O6 As3 O6 125(4) . 1_545 ?
O6 As3 O3 109(2) . . ?
O6 As3 O3 109(2) 1_545 . ?
O6 As3 O2 104(2) . . ?
O6 As3 O2 104(2) 1_545 . ?
O3 As3 O2 101.6(9) . . ?
O5 As4 O5 122(3) . 1_545 ?
O5 As4 O4 106.5(18) . . ?
O5 As4 O4 106.5(18) 1_545 . ?
O5 As4 O1 108.5(18) . . ?
O5 As4 O1 108.5(18) 1_545 . ?
O4 As4 O1 102.6(9) . . ?
As4 O1 Cu2 124.2(5) . 1_545 ?
As4 O1 Cu2 124.2(5) . . ?
Cu2 O1 Cu2 96.7(7) 1_545 . ?
As3 O2 Cu2 128.0(5) . . ?
As3 O2 Cu2 128.0(5) . 1_545 ?
Cu2 O2 Cu2 97.9(8) . 1_545 ?
As3 O3 Cu1 131.1(3) . 1_545 ?
As3 O3 Cu1 131.1(3) . . ?
Cu1 O3 Cu1 97.9(6) 1_545 . ?
As4 O4 Cu1 130.6(3) . 5_646 ?
As4 O4 Cu1 130.6(3) . 5_656 ?
Cu1 O4 Cu1 98.3(6) 5_646 5_656 ?
As4 O5 As4 122(3) . 1_565 ?
As3 O6 As3 125(4) 1_565 . ?
 
