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#$Date: 2020-06-04 04:46:27 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240615.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_7240615
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'
_chemical_formula_sum            'C12 H10 Br6 Ga2 N2'
_chemical_formula_weight         801.12
_chemical_name_common            'beta polymorph'
_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-2014/7
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7181(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.56821(14)
_cell_length_b                   8.50459(16)
_cell_length_c                   18.1626(4)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.6960
_cell_measurement_theta_min      5.7340
_cell_volume                     1007.60(4)
_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
_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 0.999
_diffrn_measured_fraction_theta_max 0.976
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.116
_diffrn_reflns_theta_min         4.903
_diffrn_source_type              'microfocus SuperNova source'
_exptl_absorpt_coefficient_mu    17.192
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.389
_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    2.641
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             736
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1701
_reflns_number_total             2005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00541j2.cif
_cod_data_source_block           ayt64
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240615
_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   0.245
_shelx_estimated_absorpt_t_max   0.499
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
Br1 Br 0.04472(7) 0.54345(4) 0.76710(2) 0.03397(13) Uani 1 1 d . . . . .
Br2 Br -0.02402(6) 0.71761(5) 0.57162(2) 0.02627(11) Uani 1 1 d . . . . .
Br3 Br 0.46841(6) 0.81082(4) 0.69673(2) 0.02776(11) Uani 1 1 d . . . . .
Ga1 Ga 0.20739(6) 0.63455(5) 0.67054(2) 0.01877(11) Uani 1 1 d . . . . .
N1 N 0.3346(5) 0.4463(3) 0.62941(16) 0.0198(6) Uani 1 1 d . . . . .
C1 C 0.5153(6) 0.4534(4) 0.6015(2) 0.0239(7) Uani 1 1 d . . . . .
H1 H 0.5914 0.5486 0.6062 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5934(6) 0.3282(4) 0.5664(2) 0.0253(7) Uani 1 1 d . . . . .
H2 H 0.7220 0.3372 0.5477 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4834(6) 0.1873(4) 0.55823(19) 0.0215(7) Uani 1 1 d . . . . .
C4 C 0.3000(6) 0.1784(4) 0.59090(19) 0.0224(7) Uani 1 1 d . . . . .
H4 H 0.2241 0.0831 0.5891 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2316(6) 0.3082(4) 0.62530(19) 0.0208(7) Uani 1 1 d . . . . .
H5 H 0.1073 0.3011 0.6471 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5576(6) 0.0592(4) 0.5149(2) 0.0242(7) Uani 1 1 d . . . . .
H6 H 0.6982 0.0603 0.5072 0.029 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
Br1 Ga1 Br2 111.90(2) . . ?
Br3 Ga1 Br1 117.90(2) . . ?
Br3 Ga1 Br2 111.62(2) . . ?
N1 Ga1 Br1 105.59(8) . . ?
N1 Ga1 Br2 102.69(9) . . ?
N1 Ga1 Br3 105.55(9) . . ?
C1 N1 Ga1 122.2(2) . . ?
C1 N1 C5 118.4(3) . . ?
C5 N1 Ga1 119.3(2) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C6 119.7(3) . . ?
C4 C3 C6 122.9(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6 H6 117.6 . . ?
C6 C6 C3 124.9(4) 3_656 . ?
C6 C6 H6 117.6 3_656 . ?
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 2.2926(5) . ?
Br2 Ga1 2.3235(5) . ?
Br3 Ga1 2.2852(6) . ?
Ga1 N1 1.991(3) . ?
N1 C1 1.345(5) . ?
N1 C5 1.352(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(5) . ?
C3 C4 1.406(5) . ?
C3 C6 1.461(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9500 . ?
C6 C6 1.335(8) 3_656 ?
C6 H6 0.9500 . ?
