A spin-frustrated cobalt(II) carbonate pyrochlore network
Zheng, Yanzhen; Ellern, Arkady; Kögerler, Paul; Acta Crystallographica Section C 67 (2011) i56–i58; doi:10.1107/S0108270111043605

data_2018287
_publ_section_title
;
 A spin-frustrated cobalt(II) carbonate pyrochlore network
;
_journal_coeditor_code           FN3091
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i56
_journal_page_last               i58
_journal_paper_doi               10.1107/S0108270111043605
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Co (C O3)2 Na3 Cl'
_chemical_formula_moiety         'C2 Cl Co Na3 O6'
_chemical_formula_sum            'C2 Cl Co Na3 O6'
_chemical_formula_weight         283.37
_chemical_name_systematic
;
cobalt(II) dicarbonate trisodium chloride
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.9959(5)
_cell_length_b                   13.9959(5)
_cell_length_c                   13.9959(5)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.52
_cell_volume                     2741.59(17)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector (APEXII given in exptl_special_details)'
_diffrn_measurement_method       '\f and \w'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0064
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7452
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0155
_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/[\s^2^(Fo^2^)+(0.0207P)^2^+6.4264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                288
_reflns_number_total             294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               2018287
_cod_database_fobs_code          2018287