Selenite bromide nonlinear optical materials Pb<sub>2</sub>GaF<sub>2</sub>(SeO<sub>3</sub>)<sub>2</sub>Br and Pb<sub>2</sub>NbO<sub>2</sub>(SeO<sub>3</sub>)<sub>2</sub>Br: synthesis and characterization.
Zhao, Huanke; Gong, Pifu; Zhang, Xinyuan; Lin, Zheshuai; Hu, Zhanggui; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14046–14051; doi:10.1039/d0dt02514c

data_7705276
_publ_section_title
;
 Selenite bromide nonlinear optical materials
 Pb<sub>2</sub>GaF<sub>2</sub>(SeO<sub>3</sub>)<sub>2</sub>Br and
 Pb<sub>2</sub>NbO<sub>2</sub>(SeO<sub>3</sub>)<sub>2</sub>Br: synthesis
 and characterization.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14046
_journal_page_last               14051
_journal_paper_doi               10.1039/d0dt02514c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Br Nb O8 Pb2 Se2'
_chemical_formula_sum            'Br Nb O8 Pb2 Se2'
_chemical_formula_weight         873.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-06-29 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.962(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5893(9)
_cell_length_b                   5.4553(4)
_cell_length_c                   10.8098(10)
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    296.29(10)
_cell_measurement_theta_max      29.6290
_cell_measurement_theta_min      3.8300
_cell_volume                     469.76(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.29(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6932
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.003
_diffrn_reflns_theta_min         3.816
_exptl_absorpt_coefficient_mu    48.965
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.173
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.324
_refine_ls_abs_structure_details
;
 Flack x determined using 911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(7)
_refine_ls_extinction_coef       0.0063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0073P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.803
_reflns_number_gt                2269
_reflns_number_total             2361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02514c2.cif
_cod_data_source_block           BrNbO8Pb2Se2
_cod_depositor_comments
'Adding full bibliography for 7705275--7705276.cif.'
_cod_database_code               7705276
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
;
_shelx_res_checksum              18523
_olex2_submission_special_instructions 'No special instructions were received'