A hexagonal 2<i>a</i>,<i>c</i> superstructure of Ba~7~F~12~Cl~2~
Bernsteiner, Anita; Kubel, Frank; Acta Crystallographica Section C 62 (2006) i41–i42; doi:10.1107/S010827010601273X

data_2015343
_publ_section_title
;
 A hexagonal 2<i>a</i>,<i>c</i> superstructure of Ba~7~F~12~Cl~2~
;
_journal_coeditor_code           BC1095
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i41
_journal_page_last               i42
_journal_paper_doi               10.1107/S010827010601273X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Ba4.6667 Cl1.3333 F8'
_chemical_formula_sum            'Ba4.6667 Cl1.3333 F8'
_chemical_formula_weight         840.14
_chemical_name_common            'barium fluoride chloride'
_chemical_name_systematic        'heptabarium dodecafluoride dichloride'
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   21.3281(7)
_cell_length_b                   21.3281(7)
_cell_length_c                   4.1993(3)
_cell_measurement_reflns_used    19682
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.359
_cell_measurement_theta_min      4.098
_cell_volume                     1654.29(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction
'ADDREF and SORTRF in Xtal3.2 (Hall <i>et al.</i>,  1992)'
_computing_molecular_graphics    'PowderCell (version 2.4; Author?, Year?)'
_computing_publication_material  'BONDLA and CIFIO in Xtal3.2'
_computing_structure_refinement  Xtal3.2
_computing_structure_solution    Xtal3.2
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focused sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            19682
_diffrn_reflns_reduction_process 'Xtal3.2 (Hall et al., 1992)'
_diffrn_reflns_theta_full        30.97
_diffrn_reflns_theta_max         30.97
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.811
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.06
_exptl_crystal_description       needle
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.954
_refine_diff_density_min         -5.626
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       105(5)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   2.382
_refine_ls_goodness_of_fit_ref   2.3821
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.00041
_refine_ls_shift/su_mean         0.00041
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/\s^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0309
_reflns_number_gt                1405
_reflns_number_total             1970
_reflns_threshold_expression     Inet>3\s(Inet)
_cod_data_source_file            bc1095.cif
_cod_data_source_block           I
_cod_original_cell_volume        1654.29(16)
_cod_original_sg_symbol_Hall     P-6
_cod_original_sg_symbol_H-M      P-6
_cod_database_code               2015343