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_4001987
_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            'F6 Ni3 O6 Sb4'
_chemical_formula_weight         873.13
_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                   8.07780(10)
_cell_length_b                   8.07780(10)
_cell_length_c                   8.07780(10)
_cell_measurement_reflns_used    3068
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0141
_cell_measurement_theta_min      3.5569
_cell_volume                     527.083(11)
_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 0.989
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    15.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    5.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Ni3Sb4O6F6
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.4002
_exptl_crystal_size_mid          0.3112
_exptl_crystal_size_min          0.2985
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_coef       0.0189(8)
_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   1.347
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.0103
_refine_ls_R_factor_gt           0.0098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+1.2944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0246
_refine_ls_wR_factor_ref         0.0247
_reflns_number_gt                153
_reflns_number_total             154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500339z_si_003.cif
_cod_data_source_block           Ni3Sb4O6F6_RT
_cod_depositor_comments
;
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.
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_cod_database_code               4001987