PbB5O7F3: A High-Performing Short-Wavelength Nonlinear Optical Material
Han, Shujuan; Mutailipu, Miriding; Tudi, Abudukadi; Yang, Zhihua; Pan, Shilie; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c00150

data_4003495
_publ_section_title
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 PbB5O7F3: A High-Performing Short-Wavelength Nonlinear Optical Material
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00150
_journal_year                    2020
_chemical_formula_moiety         '0.25(B20 F12 O28 Pb4)'
_chemical_formula_sum            'B5 F3 O7 Pb'
_chemical_formula_weight         430.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_audit_creation_date             2019-12-11
_audit_creation_method
; 
Olex2 1.2 
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r1) 
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.025(10)
_cell_length_b                   8.764(9)
_cell_length_c                   8.073(8)
_cell_measurement_reflns_used    1043
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.99
_cell_volume                     709.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2143
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    23.862
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4236
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.1221 before and 0.0562 after correction. 
The Ratio of minimum to maximum transmission is 0.5682. 
The \l/2 correction factor is 0.00150. 
;
_exptl_crystal_density_diffrn    4.029
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details
; 
 Flack x determined using 329 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.016(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         821
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0252
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0422
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.916
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                795
_reflns_number_total             821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c00150_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        709.3(13)
_cod_database_code               4003495
_olex2_refinement_description
; 
1. Uiso/Uaniso restraints and constraints 
Uanis(O1) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for 
terminal atoms of 0.01 
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'