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_7705275
_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 F2 Ga O6 Pb2 Se2'
_chemical_formula_sum            'Br F2 Ga O6 Pb2 Se2'
_chemical_formula_weight         855.93
_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             2019-05-29
_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                 111.049(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3926(6)
_cell_length_b                   5.4095(3)
_cell_length_c                   10.6751(8)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    288(11)
_cell_measurement_theta_max      29.3940
_cell_measurement_theta_min      3.9890
_cell_volume                     452.31(6)
_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      288(11)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.844
_exptl_absorpt_coefficient_mu    52.583
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.285
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.342
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.121(17)
_refine_ls_extinction_coef       0.0076(5)
_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   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1580
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1533
_reflns_number_total             1580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02514c2.cif
_cod_data_source_block           BrF2GaO6Pb2Se2
_cod_depositor_comments
'Adding full bibliography for 7705275--7705276.cif.'
_cod_database_code               7705275
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.879(17)
 0.121(17)
;
_shelx_res_checksum              10108
_olex2_submission_special_instructions 'No special instructions were received'