KB(PO4)F: a novel acentric deep-ultraviolet material.
Jiang, Ji-Hong; Zhang, Lin-Chuan; Huang, Ya-Xi; Sun, Zhi-Mei; Pan, Yuanming; Mi, Jin-Xiao; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1677–1683; doi:10.1039/c6dt04026h

data_7041604
_publ_section_title
;
 KB(PO4)F: a novel acentric deep-ultraviolet material.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1677
_journal_page_last               1683
_journal_paper_doi               10.1039/c6dt04026h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'B F K O4 P'
_chemical_formula_weight         163.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
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_cell_angle_alpha                90
_cell_angle_beta                 90.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.2917(9)
_cell_length_b                   7.8624(15)
_cell_length_c                   12.0505(19)
_cell_measurement_reflns_used    1249
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.460
_cell_measurement_theta_min      1.690
_cell_volume                     406.61(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      203(2)
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_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Diffraction CCD area-detector'
_diffrn_measurement_method
'1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
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_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1249
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.460
_diffrn_reflns_theta_min         1.690
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.621
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       tablet
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
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_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.292
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         604
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1389P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1856
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_reflns_Friedel_fraction_max     0.723
_reflns_number_gt                578
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7041604.cif.'
_cod_database_code               7041604
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2013-2
_shelx_res_checksum              39989
_shelx_hkl_checksum              55687