β-CdC~2~O~4~
Jeanneau, Erwann; Audebrand, Nathalie; Louër, Daniel; Acta Crystallographica Section C 57 (2001) 1012–1013; doi:10.1107/S0108270101009581

data_2012182
_publ_section_title
;
 \b-CdC~2~O~4~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1012
_journal_page_last               1013
_journal_paper_doi               10.1107/S0108270101009581
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Cd C2 O4'
_chemical_formula_moiety         'C2 Cd O4'
_chemical_formula_sum            'C2 Cd O4'
_chemical_formula_weight         200.43
_chemical_name_common            'Anhydrous cadmium oxalate'
_chemical_name_systematic        'Anhydrous cadmium oxalate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8260(5)
_cell_length_b                   5.2520(7)
_cell_length_c                   5.8320(7)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      1.00
_cell_volume                     163.20(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1314
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.536
_exptl_absorpt_correction_T_max  .841
_exptl_absorpt_correction_T_min  .615
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             184
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .03
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.11
_refine_ls_extinction_coef       .047(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          .032
_refine_ls_R_factor_gt           .022
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0115P)^2^+0.0246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .055
_reflns_number_gt                557
_reflns_number_total             721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1339.cif
_cod_data_source_block           I
_cod_original_cell_volume        163.19(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012182
_cod_database_fobs_code          2012182