An outstanding second-harmonic generation material BiB2O4F: exploiting the electron-withdrawing ability of fluorine
Cong, Rihong; Wang, Ying; Kang, Lei; Zhou, Zhengyang; Lin, Zheshuai; Yang, Tao; Inorganic Chemistry Frontiers 2 (2015) 170–; doi:10.1039/C4QI00192C

data_4348365
_publ_section_title
;
 An outstanding second-harmonic generation material BiB2O4F: exploiting
 the electron-withdrawing ability of fluorine
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              170
_journal_paper_doi               10.1039/C4QI00192C
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'B6 Bi3 H3 O15'
_chemical_formula_sum            'C0 H3 B6 Bi3 O15'
_chemical_formula_weight         934.82
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2014-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-10-17 deposited with the CCDC.
2014-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.62214(10)
_cell_length_b                   6.62214(10)
_cell_length_c                   6.65264(10)
_cell_measurement_temperature    293(2)
_cell_volume                     252.651(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.860
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            546
_diffrn_reflns_point_group_measured_fraction_full 0.604
_diffrn_reflns_point_group_measured_fraction_max 0.505
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         3.553
_exptl_absorpt_coefficient_mu    52.218
_exptl_crystal_density_diffrn    6.144
_exptl_crystal_description       Plate
_exptl_crystal_F_000             402
_refine_diff_density_max         3.151
_refine_diff_density_min         -3.026
_refine_diff_density_rms         0.719
_refine_ls_abs_structure_details
;
 Flack x determined using 64 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         448
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0461P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.173
_reflns_Friedel_fraction_full    0.211
_reflns_Friedel_fraction_max     0.149
_reflns_number_gt                428
_reflns_number_total             448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00192c2.cif
_cod_data_source_block           14
_cod_original_cell_volume        252.652(8)
_cod_database_code               4348365
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(O1) = Uiso(O2) = Uiso(O3) = Uiso(O4)
3. Others
 Fixed X: H(0.204519)
 Fixed Y: H(0.615221)
 Fixed Z: H(0.518291)
;
_shelx_res_checksum              25743
_shelx_hkl_checksum              24917
_olex2_submission_special_instructions 'No special instructions were received'