#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203792.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203792
loop_
_publ_author_name
'Thirumurugan, A.'
'Rao, C. N. R.'
_publ_section_title
;
 1,2-, 1,3- and 1,4-Benzenedicarboxylates of Cd and Zn of different
 dimensionalities: Process of formation of the three-dimensional
 structure
;
_journal_issue                   35-36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3852
_journal_paper_doi               10.1039/b504666a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C4 H2.5 Cd0.5 O2.5'
_chemical_formula_weight         146.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.50210(10)
_cell_length_b                   6.9509(2)
_cell_length_c                   18.31990(10)
_cell_measurement_temperature    293(2)
_cell_volume                     827.98(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3106
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.627
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.609729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0157(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.2568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                541
_reflns_number_total             621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504666a.txt
_cod_data_source_block           sadcompoundIV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbcm
_cod_original_formula_sum        'C4 H2.50 Cd0.50 O2.50'
_cod_database_code               7203792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.84605(5) 0.2500 0.5000 0.0213(3) Uani 1 2 d S . .
O1 O 0.8954(4) 0.1486(4) 0.61460(13) 0.0340(6) Uani 1 1 d . . .
O2 O 1.1717(3) 0.0613(4) 0.55389(11) 0.0284(6) Uani 1 1 d . . .
C1 C 1.0771(5) 0.0900(4) 0.61362(17) 0.0230(8) Uani 1 1 d . . .
C2 C 1.1863(5) 0.0564(5) 0.68423(17) 0.0205(7) Uani 1 1 d . . .
C3 C 1.0858(7) 0.0896(6) 0.7500 0.0206(10) Uani 1 2 d S . .
H3 H 0.9509 0.1341 0.7500 0.025 Uiso 1 2 calc SR . .
C4 C 1.3896(5) -0.0063(5) 0.68503(18) 0.0254(8) Uani 1 1 d . . .
H4 H 1.4579 -0.0278 0.6412 0.031 Uiso 1 1 calc R . .
C5 C 1.4904(7) -0.0367(7) 0.7500 0.0267(12) Uani 1 2 d S . .
H5 H 1.6265 -0.0778 0.7500 0.032 Uiso 1 2 calc SR . .
O100 O 0.5007(6) 0.2500 0.5000 0.0429(12) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0227(3) 0.0266(3) 0.0145(3) -0.00052(13) 0.000 0.000
O1 0.0354(14) 0.0452(17) 0.0214(13) -0.0016(12) -0.0053(11) 0.0142(12)
O2 0.0371(15) 0.0338(15) 0.0142(13) -0.0008(10) 0.0014(9) -0.0095(10)
C1 0.035(2) 0.0161(18) 0.0177(18) -0.0003(14) -0.0018(15) -0.0030(15)
C2 0.0256(18) 0.0193(17) 0.0167(17) -0.0006(15) 0.0001(13) 0.0009(14)
C3 0.020(2) 0.019(3) 0.022(2) 0.000 0.000 0.001(2)
C4 0.032(2) 0.025(2) 0.0190(17) -0.0022(14) 0.0051(15) 0.0023(14)
C5 0.021(3) 0.033(3) 0.026(3) 0.000 0.000 0.006(2)
O100 0.018(2) 0.054(3) 0.056(3) 0.0216(17) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cd1 O1 163.50(13) 4_556 . ?
O1 Cd1 O100 98.25(6) 4_556 . ?
O1 Cd1 O100 98.25(6) . . ?
O1 Cd1 O2 84.50(9) 4_556 5_756 ?
O1 Cd1 O2 96.30(9) . 5_756 ?
O100 Cd1 O2 87.22(5) . 5_756 ?
O1 Cd1 O2 96.30(9) 4_556 8_765 ?
O1 Cd1 O2 84.50(9) . 8_765 ?
O100 Cd1 O2 87.22(5) . 8_765 ?
O2 Cd1 O2 174.45(11) 5_756 8_765 ?
C1 O1 Cd1 103.0(2) . . ?
C1 O2 Cd1 118.43(19) . 5_756 ?
O1 C1 O2 121.4(3) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 C2 119.4(3) . . ?
C3 C2 C4 119.3(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C2 C1 120.6(3) . . ?
C2 C3 C2 120.2(4) 6_557 . ?
C5 C4 C2 120.7(3) . . ?
C4 C5 C4 119.9(4) . 6_557 ?
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
Cd1 O1 2.238(2) 4_556 ?
Cd1 O1 2.238(2) . ?
Cd1 O100 2.246(4) . ?
Cd1 O2 2.381(2) 5_756 ?
Cd1 O2 2.381(2) 8_765 ?
O1 C1 1.249(4) . ?
O2 C1 1.271(4) . ?
O2 Cd1 2.381(2) 5_756 ?
C1 C2 1.494(4) . ?
C2 C3 1.390(4) . ?
C2 C4 1.392(4) . ?
C3 C2 1.390(4) 6_557 ?
C4 C5 1.375(4) . ?
C5 C4 1.375(4) 6_557 ?
