Acentric Pseudo-Kagome Structures: The Solid Solution (Co1‒xNix)3Sb4O6F6
Hu, Shichao; Johnsson, Mats; Lemmens, Peter; Schmid, Daniel; Menzel, Dirk; Tapp, Joshua; Möller, Angela; Chemistry of Materials 26 (2014) 3631–; doi:10.1021/cm500339z

data_4001988
_publ_section_title
;
 Acentric Pseudo-Kagome Structures: The Solid Solution (Co1--xNix)3Sb4O6F6
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3631
_journal_paper_doi               10.1021/cm500339z
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Co3 F6 O6 Sb4'
_chemical_formula_weight         873.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   8.176(1)
_cell_length_b                   8.176(1)
_cell_length_c                   8.176(1)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4819
_cell_measurement_theta_min      3.5569
_cell_volume                     546.54(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford diffraction'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3105
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    14.278
_exptl_absorpt_correction_T_max  0.086
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    5.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Co3Sb4O6F6
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.4002
_exptl_crystal_size_mid          0.3112
_exptl_crystal_size_min          0.2985
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(9)
_refine_ls_extinction_coef       0.090(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+2.1065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                152
_reflns_number_total             152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500339z_si_002.cif
_cod_data_source_block           Co3Sb4O6F6_RT
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4001987--4001988.cif.
;
_cod_original_cell_volume        546.5(2)
_cod_database_code               4001988