#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012182
loop_
_publ_author_name
'Jeanneau, Erwann'
'Audebrand, Nathalie'
'Louër, Daniel'
_publ_section_title
;
 β-CdC₂O₄
;
_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       θ/2θ
_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/[σ²(Fo²)+(0.0115P)²+0.0246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .055
_reflns_number_gt                557
_reflns_number_total             721
_reflns_threshold_expression     I>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd 0 0 0 .01316(11) Uani d S 1 . . Cd
O1 -.1107(3) .2305(3) .2625(3) .0161(3) Uani d . 1 . . O
O2 -.1786(3) .1954(3) .6104(3) .0149(3) Uani d . 1 . . O
C -.0832(4) .1218(4) .4619(4) .0122(4) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd .01759(16) .01449(16) .00899(16) -.00281(7) .00702(11) -.00155(7)
O1 .0200(8) .0181(8) .0122(7) .0038(6) .0085(6) .0034(6)
O2 .0172(8) .0173(8) .0121(7) .0059(6) .0079(6) .0019(6)
C .0116(9) .0127(10) .0121(10) .0006(9) .0047(7) .0001(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -.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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd O1 3 . 180.00(7) no
O1 Cd O2 3 1_554 73.09(5) no
O1 Cd O2 . 1_554 106.91(5) no
O1 Cd O2 3 3_556 106.91(5) no
O1 Cd O2 . 3_556 73.09(5) no
O2 Cd O2 1_554 3_556 180.0 no
O1 Cd O2 3 4_665 97.90(6) no
O1 Cd O2 . 4_665 82.10(6) no
O2 Cd O2 1_554 4_665 87.66(3) no
O2 Cd O2 3_556 4_665 92.34(3) no
O1 Cd O2 3 2_445 82.10(6) no
O1 Cd O2 . 2_445 97.90(6) no
O2 Cd O2 1_554 2_445 92.34(3) no
O2 Cd O2 3_556 2_445 87.66(3) no
O2 Cd O2 4_665 2_445 180.0 no
C O1 Cd . . 115.20(14) no
C O2 Cd . 1_556 112.85(13) no
C O2 Cd . 2_455 122.94(13) no
Cd O2 Cd 1_556 2_455 124.21(6) no
O1 C O2 . . 124.9(2) yes
O1 C C . 3_556 118.2(2) yes
O2 C C . 3_556 116.8(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd O1 3 2.2417(15) no
Cd O1 . 2.2417(15) yes
Cd O2 1_554 2.3205(15) yes
Cd O2 3_556 2.3205(15) no
Cd O2 4_665 2.3461(15) no
Cd O2 2_445 2.3461(15) yes
C O1 . 1.246(2) yes
C O2 . 1.264(2) yes
O2 Cd 1_556 2.3205(15) no
O2 Cd 2_455 2.3461(15) no
C C 3_556 1.557(4) yes
