#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:46:27 +0200 (jue 04 de jun de 2020) $
#$Revision: 252629 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/06/7240619.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_7240619
loop_
_publ_author_name
'Gugin, Nikita'
'Presypkina, Eugenia V.'
'Virovets, Alexander Viktorovich'
'Davydova, Elena I.'
'Timoshkin, Alexey Y.'
_publ_section_title
;
 Structural Variety of Aluminium and Gallium Coordination Polymers Based
 on Bis-pyridylethylene: From Molecular Complexes to Ionic Networks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00541J
_journal_year                    2020
_chemical_formula_moiety         'C12 H10 Br6 Ga2 N2, C12 H10 N2'
_chemical_formula_sum            'C24 H20 Br6 Ga2 N4'
_chemical_formula_weight         983.34
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                79.201(3)
_cell_angle_beta                 84.350(3)
_cell_angle_gamma                76.670(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5187(3)
_cell_length_b                   8.8335(3)
_cell_length_c                   11.7115(5)
_cell_measurement_reflns_used    5925
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.0630
_cell_measurement_theta_min      5.1990
_cell_volume                     742.23(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8330
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.008
_diffrn_reflns_theta_min         3.849
_diffrn_source_type              'microfocus SuperNova source'
_exptl_absorpt_coefficient_mu    11.862
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    2.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2660
_reflns_number_total             2999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00541j2.cif
_cod_data_source_block           ayt67
_cod_database_code               7240619
_shelx_shelxl_version_number     2014/7
_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   0.405
_shelx_estimated_absorpt_t_max   0.588
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Br1 Br 0.68664(3) 0.52977(3) 1.12747(2) 0.02557(7) Uani 1 1 d . . . . .
Br2 Br 1.07796(3) 0.16018(3) 1.14503(2) 0.02717(7) Uani 1 1 d . . . . .
Br3 Br 0.60285(3) 0.12660(3) 1.08919(2) 0.02712(7) Uani 1 1 d . . . . .
Ga1 Ga 0.80468(3) 0.29179(3) 1.06594(2) 0.01880(7) Uani 1 1 d . . . . .
N1 N 0.8660(2) 0.3443(2) 0.89651(16) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.7928(3) 0.4827(3) 0.83182(19) 0.0218(4) Uani 1 1 d . . . . .
H1 H 0.7081 0.5596 0.8681 0.026 Uiso 1 1 calc R U . . .
C2 C 0.8370(3) 0.5167(3) 0.7140(2) 0.0244(4) Uani 1 1 d . . . . .
H2 H 0.7837 0.6160 0.6702 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9607(3) 0.4043(3) 0.65944(19) 0.0213(4) Uani 1 1 d . . . . .
C4 C 1.0345(3) 0.2607(3) 0.7281(2) 0.0258(5) Uani 1 1 d . . . . .
H4 H 1.1179 0.1808 0.6940 0.031 Uiso 1 1 calc R U . . .
C5 C 0.9863(3) 0.2350(3) 0.8449(2) 0.0253(4) Uani 1 1 d . . . . .
H5 H 1.0391 0.1373 0.8909 0.030 Uiso 1 1 calc R U . . .
C6 C 1.0192(3) 0.4308(3) 0.5352(2) 0.0233(4) Uani 1 1 d . . . . .
H6 H 1.0892 0.3431 0.5031 0.028 Uiso 1 1 calc R U . . .
N2 N 0.7580(3) -0.0453(3) 0.5257(2) 0.0302(4) Uani 1 1 d . . . . .
C7 C 0.6416(3) -0.0033(3) 0.6142(2) 0.0294(5) Uani 1 1 d . . . . .
H7 H 0.6141 -0.0846 0.6742 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5588(3) 0.1517(3) 0.6235(2) 0.0274(5) Uani 1 1 d . . . . .
H8 H 0.4803 0.1746 0.6897 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5916(3) 0.2740(3) 0.5351(2) 0.0232(4) Uani 1 1 d . . . . .
C10 C 0.7141(3) 0.2308(3) 0.4426(2) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.7427 0.3089 0.3804 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7926(3) 0.0732(3) 0.4432(2) 0.0303(5) Uani 1 1 d . . . . .
H11 H 0.8774 0.0469 0.3806 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4978(3) 0.4375(3) 0.5417(2) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.4275 0.4561 0.6117 0.031 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_
_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
Br2 Ga1 Br1 113.247(14) . . ?
Br3 Ga1 Br1 114.307(14) . . ?
Br3 Ga1 Br2 110.431(14) . . ?
N1 Ga1 Br1 105.84(5) . . ?
N1 Ga1 Br2 104.96(5) . . ?
N1 Ga1 Br3 107.32(5) . . ?
C1 N1 Ga1 122.79(15) . . ?
C1 N1 C5 119.05(19) . . ?
C5 N1 Ga1 118.16(15) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(2) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 123.6(2) . . ?
C4 C3 C2 117.6(2) . . ?
C4 C3 C6 118.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C6 H6 117.8 . . ?
C6 C6 C3 124.5(3) 2_766 . ?
C6 C6 H6 117.8 2_766 . ?
C7 N2 C11 115.9(2) . . ?
N2 C7 H7 118.0 . . ?
N2 C7 C8 124.0(2) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 116.7(2) . . ?
C8 C9 C12 119.9(2) . . ?
C10 C9 C12 123.4(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 124.8(2) . . ?
N2 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
C9 C12 H12 117.1 . . ?
C12 C12 C9 125.8(3) 2_666 . ?
C12 C12 H12 117.1 2_666 . ?
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
Br1 Ga1 2.3038(3) . ?
Br2 Ga1 2.3024(3) . ?
Br3 Ga1 2.3015(3) . ?
Ga1 N1 1.9847(18) . ?
N1 C1 1.340(3) . ?
N1 C5 1.351(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 C4 1.395(3) . ?
C3 C6 1.469(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9500 . ?
C6 C6 1.328(5) 2_766 ?
C6 H6 0.9500 . ?
N2 C7 1.339(3) . ?
N2 C11 1.340(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(3) . ?
C9 C10 1.401(3) . ?
C9 C12 1.467(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C12 1.334(5) 2_666 ?
C12 H12 0.9500 . ?
