#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:46:27 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240612.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_7240612
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 Al2 Cl6 N2'
_chemical_formula_sum            'C12 H10 Al2 Cl6 N2'
_chemical_formula_weight         448.88
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 91.122(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5757(3)
_cell_length_b                   11.6146(4)
_cell_length_c                   12.0455(4)
_cell_measurement_reflns_used    3066
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.7810
_cell_measurement_theta_min      5.2740
_cell_volume                     919.79(6)
_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_temperature      90(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6025
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.934
_diffrn_reflns_theta_min         5.291
_diffrn_source_type              'microfocus SuperNova source'
_exptl_absorpt_coefficient_mu    9.418
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.690
_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    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0239
_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)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1464
_reflns_number_total             1815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00541j2.cif
_cod_data_source_block           ayt57
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240612
_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   0.616
_shelx_estimated_absorpt_t_max   0.753
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Al1 Al -0.27490(9) 0.34418(5) 0.59207(4) 0.01462(13) Uani 1 1 d . . . . .
Cl1 Cl -0.49638(7) 0.27733(4) 0.70001(3) 0.01915(11) Uani 1 1 d . . . . .
Cl2 Cl -0.11025(7) 0.48135(4) 0.66779(4) 0.01996(12) Uani 1 1 d . . . . .
Cl3 Cl -0.38683(7) 0.37346(4) 0.42868(3) 0.02096(12) Uani 1 1 d . . . . .
N1 N -0.0711(3) 0.22585(13) 0.57361(12) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.0555(3) 0.23555(17) 0.48613(15) 0.0177(4) Uani 1 1 d . . . . .
H1 H 0.0333 0.2961 0.4343 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2135(3) 0.16135(17) 0.47008(15) 0.0169(4) Uani 1 1 d . . . . .
H2 H 0.2973 0.1703 0.4073 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2523(3) 0.07246(16) 0.54554(14) 0.0144(3) Uani 1 1 d . . . . .
C4 C 0.1184(3) 0.06157(16) 0.63475(14) 0.0166(4) Uani 1 1 d . . . . .
H4 H 0.1366 0.0011 0.6871 0.020 Uiso 1 1 calc R U . . .
C5 C -0.0381(3) 0.13823(16) 0.64587(14) 0.0166(4) Uani 1 1 d . . . . .
H5 H -0.1269 0.1296 0.7066 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4236(3) -0.00618(16) 0.53630(15) 0.0165(4) Uani 1 1 d . . . . .
H6 H 0.4284 -0.0708 0.5847 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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
Cl1 Al1 Cl2 111.25(3) . . ?
Cl3 Al1 Cl1 113.52(3) . . ?
Cl3 Al1 Cl2 116.39(3) . . ?
N1 Al1 Cl1 107.23(5) . . ?
N1 Al1 Cl2 103.52(5) . . ?
N1 Al1 Cl3 103.68(5) . . ?
C1 N1 Al1 117.76(13) . . ?
C5 N1 Al1 124.22(12) . . ?
C5 N1 C1 117.88(17) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.40(17) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.28(16) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.02(18) . . ?
C2 C3 C6 123.10(16) . . ?
C4 C3 C6 119.88(17) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.91(17) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.48(17) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6 H6 117.7 . . ?
C6 C6 C3 124.6(2) 3_656 . ?
C6 C6 H6 117.7 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
Al1 Cl1 2.1187(7) . ?
Al1 Cl2 2.1222(7) . ?
Al1 Cl3 2.1151(7) . ?
Al1 N1 1.9356(17) . ?
N1 C1 1.360(2) . ?
N1 C5 1.354(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.367(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(3) . ?
C3 C4 1.408(2) . ?
C3 C6 1.456(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9500 . ?
C6 C6 1.352(4) 3_656 ?
C6 H6 0.9500 . ?
