Borate Fluoride and Fluoroborate in Alkali-Metal Borate Prepared by an Open High-Temperature Solution Method.
Wu, Hongping; Yu, Hongwei; Bian, Qiang; Yang, Zhihua; Han, Shujuan; Pan, Shilie; Inorganic chemistry  (2014) 141201120741005–; doi:10.1021/ic502625b

data_4341821
_publ_section_title
;
 Borate Fluoride and Fluoroborate in Alkali-Metal Borate Prepared by an
 Open High-Temperature Solution Method.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141201120741005
_journal_paper_doi               10.1021/ic502625b
_journal_year                    2014
_chemical_formula_sum            'B F2 K O'
_chemical_formula_weight         103.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.785(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   9.758(11)
_cell_length_b                   6.931(8)
_cell_length_c                   11.862(13)
_cell_measurement_temperature    296(2)
_cell_volume                     801.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4567
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0455P)^2^+6.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                1623
_reflns_number_total             1819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502625b_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4341821