#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:16:07 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705275
loop_
_publ_author_name
'Zhao, Huanke'
'Gong, Pifu'
'Zhang, Xinyuan'
'Lin, Zheshuai'
'Hu, Zhanggui'
'Wu, Yicheng'
_publ_section_title
;
 Selenite bromide nonlinear optical materials
 Pb₂GaF₂(SeO₃)₂Br and
 Pb₂NbO₂(SeO₃)₂Br: 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0385P)²] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.879(17)
 0.121(17)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.80142(7) -0.23857(9) 1.00920(6) 0.0143(2) Uani 1 1 d . . . . .
Pb2 Pb 0.67587(7) 0.31092(14) 0.68419(7) 0.0181(2) Uani 1 1 d . . . . .
Se2 Se 0.99112(17) -0.2395(3) 0.77251(15) 0.0094(3) Uani 1 1 d . . . . .
Se1 Se 0.37749(17) 0.7653(3) 0.69363(15) 0.0086(3) Uani 1 1 d . . . . .
Br1 Br 0.6152(2) 0.2473(3) 0.95178(18) 0.0181(4) Uani 1 1 d . . . . .
Ga1 Ga 0.17866(18) 1.2630(3) 0.55181(16) 0.0073(4) Uani 1 1 d . . . . .
O1 O 0.9410(17) -0.466(2) 0.8640(16) 0.015(3) Uani 1 1 d . . . . .
F2 F 0.1718(12) 1.304(2) 0.7206(10) 0.021(2) Uani 1 1 d . . . . .
O2 O 0.9247(16) 0.010(2) 0.8366(14) 0.017(3) Uani 1 1 d . . . . .
O6 O 0.3740(16) 1.032(2) 0.6036(14) 0.012(3) Uani 1 1 d . . . . .
O4 O 0.5881(13) 0.720(2) 0.7640(13) 0.015(3) Uani 1 1 d . . . . .
F1 F -0.0227(12) 1.4742(17) 0.4723(11) 0.016(2) Uani 1 1 d . . . . .
O5 O 0.3331(16) 0.549(2) 0.5681(14) 0.013(3) Uani 1 1 d . . . . .
O3 O 0.8229(14) -0.295(2) 0.6252(12) 0.016(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pb1 Br1 123.27(6) . 1_545 ?
O1 Pb1 Br1 151.4(3) 2_757 1_545 ?
O1 Pb1 Br1 76.2(3) . 1_545 ?
O1 Pb1 Br1 127.8(3) . . ?
O1 Pb1 Br1 83.3(3) 2_757 . ?
O1 Pb1 O1 96.5(3) 2_757 . ?
O1 Pb1 O2 69.5(4) . 2_747 ?
O1 Pb1 O2 65.9(4) 2_757 2_747 ?
O1 Pb1 O4 136.6(4) 2_757 1_545 ?
O1 Pb1 O4 69.5(4) . 1_545 ?
O2 Pb1 Br1 85.8(3) 2_747 1_545 ?
O2 Pb1 Br1 147.2(3) 2_747 . ?
O4 Pb1 Br1 67.2(3) 1_545 1_545 ?
O4 Pb1 Br1 75.5(2) 1_545 . ?
O4 Pb1 O2 135.0(4) 1_545 2_747 ?
O1 Pb2 Br1 75.9(3) 1_565 . ?
O1 Pb2 O2 64.5(4) 1_565 . ?
O2 Pb2 Br1 74.0(3) . . ?
O4 Pb2 Br1 68.2(3) . . ?
O4 Pb2 O1 68.5(4) . 1_565 ?
O4 Pb2 O2 125.0(4) . . ?
O4 Pb2 O3 66.4(4) . 1_565 ?
O3 Pb2 Br1 123.6(3) 1_565 . ?
O3 Pb2 O1 57.6(4) 1_565 1_565 ?
O3 Pb2 O2 107.7(4) 1_565 . ?
O1 Se2 O3 96.2(6) . . ?
O2 Se2 O1 99.0(6) . . ?
O2 Se2 O3 103.1(6) . . ?
O4 Se1 O6 100.1(6) . . ?
O4 Se1 O5 98.6(6) . . ?
O5 Se1 O6 100.4(6) . . ?
Pb1 Br1 Pb1 123.27(6) . 1_565 ?
Pb1 Br1 Pb2 92.27(5) . . ?
Pb2 Br1 Pb1 81.17(4) . 1_565 ?
F2 Ga1 O6 96.7(5) . . ?
F2 Ga1 F1 91.7(5) . . ?
F2 Ga1 F1 88.3(5) . 2_546 ?
F2 Ga1 O5 94.0(5) . 1_565 ?
F2 Ga1 O3 176.7(5) . 2_666 ?
O6 Ga1 F1 89.0(5) . 2_546 ?
O6 Ga1 O5 91.0(5) . 1_565 ?
F1 Ga1 O6 171.2(5) . . ?
F1 Ga1 F1 88.68(12) . 2_546 ?
F1 Ga1 O5 91.0(5) . 1_565 ?
O5 Ga1 F1 177.7(5) 1_565 2_546 ?
O3 Ga1 O6 83.3(5) 2_666 . ?
O3 Ga1 F1 88.4(5) 2_666 2_546 ?
O3 Ga1 F1 88.2(5) 2_666 . ?
O3 Ga1 O5 89.3(6) 2_666 1_565 ?
Pb1 O1 Pb1 116.0(6) 2_747 . ?
Pb1 O1 Pb2 102.1(5) . 1_545 ?
Pb1 O1 Pb2 116.7(5) 2_747 1_545 ?
Se2 O1 Pb1 112.3(6) . 2_747 ?
Se2 O1 Pb1 105.1(6) . . ?
Se2 O1 Pb2 103.1(7) . 1_545 ?
Pb1 O2 Pb2 112.0(5) 2_757 . ?
Se2 O2 Pb1 108.6(6) . 2_757 ?
Se2 O2 Pb2 122.3(7) . . ?
Se1 O6 Ga1 122.0(7) . . ?
Pb2 O4 Pb1 103.4(4) . 1_565 ?
Se1 O4 Pb1 132.5(7) . 1_565 ?
Se1 O4 Pb2 111.0(5) . . ?
Ga1 F1 Ga1 159.2(5) . 2_556 ?
Se1 O5 Ga1 123.5(7) . 1_545 ?
Se2 O3 Pb2 102.9(5) . 1_545 ?
Se2 O3 Ga1 125.9(6) . 2_636 ?
Ga1 O3 Pb2 122.0(6) 2_636 1_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br1 3.1407(18) 1_545 ?
Pb1 Br1 3.0065(18) . ?
Pb1 O1 2.567(15) . ?
Pb1 O1 2.565(13) 2_757 ?
Pb1 O2 2.669(13) 2_747 ?
Pb1 O4 2.596(12) 1_545 ?
Pb2 Br1 3.095(2) . ?
Pb2 O1 2.650(14) 1_565 ?
Pb2 O2 2.686(13) . ?
Pb2 O4 2.573(11) . ?
Pb2 O3 2.649(12) 1_565 ?
Se2 O1 1.711(14) . ?
Se2 O2 1.696(13) . ?
Se2 O3 1.721(12) . ?
Se1 O6 1.730(12) . ?
Se1 O4 1.672(10) . ?
Se1 O5 1.717(13) . ?
Br1 Pb1 3.1407(18) 1_565 ?
Ga1 F2 1.837(10) . ?
Ga1 O6 1.974(12) . ?
Ga1 F1 1.995(9) 2_546 ?
Ga1 F1 1.962(9) . ?
Ga1 O5 1.985(12) 1_565 ?
Ga1 O3 1.911(13) 2_666 ?
O1 Pb1 2.565(13) 2_747 ?
O1 Pb2 2.650(14) 1_545 ?
O2 Pb1 2.669(13) 2_757 ?
O4 Pb1 2.596(12) 1_565 ?
F1 Ga1 1.995(9) 2_556 ?
O5 Ga1 1.985(12) 1_545 ?
O3 Pb2 2.649(12) 1_545 ?
O3 Ga1 1.911(13) 2_636 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.879(17)
2 0.121(17)
