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#$Date: 2022-11-16 01:33:27 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245836.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_7245836
loop_
_publ_author_name
'Gugin, Nikita Y.'
'Virovets, Alexander V.'
'Peresypkina, Eugenia'
'Davydova, Elena I.'
'Timoshkin, Alexey Y.'
_publ_section_title
;
 Coordination polymers and molecular complexes of group 13 metal halides
 with bis-pyridylethane: comparison with rigid N-containing ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01063A
_journal_year                    2022
_chemical_formula_moiety         'C12 H12 Br6 Ga2 N2'
_chemical_formula_sum            'C12 H12 Br6 Ga2 N2'
_chemical_formula_weight         803.14
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-14 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.845(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.39529(14)
_cell_length_b                   8.7687(2)
_cell_length_c                   18.3104(5)
_cell_measurement_reflns_used    2579
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.6490
_cell_measurement_theta_min      4.8650
_cell_volume                     1014.61(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18c (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.961
_diffrn_reflns_theta_min         4.888
_exptl_absorpt_coefficient_mu    17.073
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.18c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0255
_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)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1664
_reflns_number_total             2029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01063a2.cif
_cod_data_source_block           ayt93
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245836
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.685
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ga1 Ga 0.80410(7) 0.60671(5) 0.33324(3) 0.01047(12) Uani 1 1 d . . . . .
Br1 Br 0.96858(7) 0.51924(5) 0.23839(2) 0.02014(12) Uani 1 1 d . . . . .
Br2 Br 1.03909(6) 0.69510(5) 0.43345(2) 0.01599(11) Uani 1 1 d . . . . .
Br3 Br 0.53271(6) 0.77678(5) 0.30286(2) 0.01760(11) Uani 1 1 d . . . . .
N1 N 0.6748(5) 0.4239(4) 0.37160(18) 0.0105(6) Uani 1 1 d . . . . .
C1 C 0.7684(6) 0.2861(4) 0.3697(2) 0.0118(7) Uani 1 1 d . . . . .
H1 H 0.892061 0.277063 0.347208 0.014 Uiso 1 1 calc R U . . .
C2 C 0.6884(6) 0.1576(5) 0.4000(2) 0.0142(8) Uani 1 1 d . . . . .
H2 H 0.757770 0.062142 0.398139 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5077(6) 0.1681(4) 0.4328(2) 0.0137(8) Uani 1 1 d . . . . .
C4 C 0.4113(6) 0.3113(5) 0.4336(2) 0.0164(8) Uani 1 1 d . . . . .
H4 H 0.286943 0.323072 0.455535 0.020 Uiso 1 1 calc R U . . .
C5 C 0.4972(6) 0.4353(5) 0.4027(2) 0.0145(8) Uani 1 1 d . . . . .
H5 H 0.429440 0.531643 0.403268 0.017 Uiso 1 1 calc R U . . .
C6 C 0.4215(6) 0.0307(5) 0.4681(2) 0.0165(8) Uani 1 1 d . . . . .
H6A H 0.387408 -0.050298 0.430460 0.020 Uiso 1 1 calc R U . . .
H6B H 0.288876 0.059317 0.486286 0.020 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.0350
2 -2 -1 0.0248
0 1 2 0.0195
0 -1 -2 0.0271
-2 0 -5 0.0194
2 0 5 0.0044
0 0 -1 0.0248
0 0 1 0.0201
2 -5 2 0.0250
-2 5 -2 0.0282
0 2 -5 0.0273
0 -2 5 0.0282
2 0 -5 0.0219
-2 -1 5 0.0417
-1 -2 2 0.0372
1 2 -2 0.0250
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
N1 Ga1 Br3 105.71(9) . . ?
N1 Ga1 Br1 105.23(10) . . ?
Br3 Ga1 Br1 116.85(3) . . ?
N1 Ga1 Br2 104.18(10) . . ?
Br3 Ga1 Br2 110.43(2) . . ?
Br1 Ga1 Br2 113.18(2) . . ?
C5 N1 C1 118.8(3) . . ?
C5 N1 Ga1 120.9(3) . . ?
C1 N1 Ga1 120.2(3) . . ?
N1 C1 C2 121.6(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 C6 121.1(4) . . ?
C4 C3 C6 121.3(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C6 C6 111.8(4) . 3_656 ?
C3 C6 H6A 109.3 . . ?
C6 C6 H6A 109.3 3_656 . ?
C3 C6 H6B 109.3 . . ?
C6 C6 H6B 109.3 3_656 . ?
H6A C6 H6B 107.9 . . ?
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
Ga1 N1 1.981(3) . ?
Ga1 Br3 2.2910(6) . ?
Ga1 Br1 2.2964(6) . ?
Ga1 Br2 2.3191(6) . ?
N1 C5 1.350(5) . ?
N1 C1 1.351(5) . ?
C1 C2 1.388(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(6) . ?
C3 C6 1.511(5) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C6 1.518(8) 3_656 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Br1 0.95 3.00 3.543(4) 117.4 . yes
C1 H1 Br1 0.95 2.96 3.640(4) 129.2 2_745 yes
C5 H5 Br2 0.95 3.00 3.821(4) 145.1 1_455 yes
C5 H5 Br3 0.95 2.97 3.533(4) 119.4 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.0(6) . . . . ?
Ga1 N1 C1 C2 176.3(3) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C3 C6 -178.1(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C6 C3 C4 C5 178.2(4) . . . . ?
C1 N1 C5 C4 1.2(6) . . . . ?
Ga1 N1 C5 C4 -176.1(3) . . . . ?
C3 C4 C5 N1 -0.6(6) . . . . ?
C2 C3 C6 C6 61.6(6) . . . 3_656 ?
C4 C3 C6 C6 -116.7(5) . . . 3_656 ?
