KBa~7~Mg~2~B~14~O~28~F~5~, a new borate with an unusual heptaborate group and double perovskite unit
Li, R. K.; Chen, Peng; Acta Crystallographica Section C 66 (2010) i7–i8; doi:10.1107/S0108270109054341

data_2017471
_publ_section_title
;
 KBa~7~Mg~2~B~14~O~28~F~5~, a new borate with an unusual heptaborate
 group and double perovskite unit
;
_journal_coeditor_code           FN3043
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i7
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270109054341
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K Ba7 Mg2 B14 O28 F5'
_chemical_formula_moiety         'K Ba7 Mg2 B14 O28 F5'
_chemical_formula_sum            'B14 Ba7 F5 K Mg2 O28'
_chemical_formula_weight         1743.44
_chemical_name_systematic
;
Potasium barium magnesium borate fluoride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.309(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.638(3)
_cell_length_b                   13.609(2)
_cell_length_c                   15.214(3)
_cell_measurement_reflns_used    4934
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.014
_cell_volume                     2943.2(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_type  'Rigaku AFC10'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11738
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    9.539
_exptl_absorpt_correction_T_max  0.148
_exptl_absorpt_correction_T_min  0.121
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.2400
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.058
_refine_ls_extinction_coef       0.000756(18)
_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   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                2980
_reflns_number_total             3301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3043.cif
_cod_data_source_block           I
_cod_original_cell_volume        2943.3(9)
_cod_database_code               2017471
_cod_database_fobs_code          2017471