#------------------------------------------------------------------------------
#$Date: 2022-11-16 01:33:27 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245834.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_7245834
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 Al2 Cl6 N2'
_chemical_formula_sum            'C12 H12 Al2 Cl6 N2'
_chemical_formula_weight         450.90
_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_date             2021-04-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.461(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.47388(17)
_cell_length_b                   10.5857(2)
_cell_length_c                   14.3038(4)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.1940
_cell_measurement_theta_min      5.2100
_cell_volume                     963.95(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3274
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.407
_diffrn_reflns_theta_min         5.229
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.986
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       'cutted prism'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0262
_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)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1554
_reflns_number_total             1886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01063a2.cif
_cod_data_source_block           ayt76
_cod_original_cell_volume        963.96(4)
_cod_database_code               7245834
_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_max   0.633
_shelx_estimated_absorpt_t_min   0.298
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Al1 Al 0.45215(7) 0.49065(4) 0.20249(3) 0.01841(12) Uani 1 1 d . . . . .
Cl1 Cl 0.42037(6) 0.49762(4) 0.34707(3) 0.02586(11) Uani 1 1 d . . . . .
Cl2 Cl 0.29919(8) 0.33070(4) 0.13340(3) 0.03536(13) Uani 1 1 d . . . . .
Cl3 Cl 0.76557(6) 0.50068(4) 0.17987(3) 0.03201(12) Uani 1 1 d . . . . .
N1 N 0.3124(2) 0.63697(12) 0.14040(9) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.3492(3) 0.67007(16) 0.05391(12) 0.0270(4) Uani 1 1 d . . . . .
H1 H 0.455052 0.626379 0.028726 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2392(3) 0.76492(16) 0.00069(11) 0.0272(4) Uani 1 1 d . . . . .
H2 H 0.270011 0.785979 -0.059859 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0825(3) 0.82985(14) 0.03594(11) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.0478(3) 0.79641(15) 0.12585(11) 0.0237(3) Uani 1 1 d . . . . .
H4 H -0.055798 0.839504 0.152932 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1638(3) 0.70064(15) 0.17577(11) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.137845 0.678983 0.237057 0.027 Uiso 1 1 calc R U . . .
C6 C -0.0406(3) 0.93494(14) -0.01931(11) 0.0231(3) Uani 1 1 d . . . . .
H6A H -0.190813 0.926522 -0.014927 0.028 Uiso 1 1 calc R U . . .
H6B H -0.028392 0.928250 -0.087131 0.028 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
Cl2 Al1 Cl1 111.37(3) . . ?
Cl2 Al1 Cl3 110.47(3) . . ?
Cl3 Al1 Cl1 114.46(3) . . ?
N1 Al1 Cl1 107.54(5) . . ?
N1 Al1 Cl2 106.70(4) . . ?
N1 Al1 Cl3 105.81(5) . . ?
C1 N1 Al1 119.02(11) . . ?
C5 N1 Al1 122.47(11) . . ?
C5 N1 C1 118.20(14) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.43(16) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.80(16) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C6 121.67(15) . . ?
C4 C3 C2 117.36(15) . . ?
C4 C3 C6 120.94(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.07(16) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.11(15) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C3 C6 C6 111.03(15) . 3_575 ?
C3 C6 H6A 109.4 . . ?
C3 C6 H6B 109.4 . . ?
C6 C6 H6A 109.4 3_575 . ?
C6 C6 H6B 109.4 3_575 . ?
H6A C6 H6B 108.0 . . ?
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 2.1163(6) . ?
Al1 Cl2 2.1139(6) . ?
Al1 Cl3 2.1146(6) . ?
Al1 N1 1.9275(13) . ?
N1 C1 1.348(2) . ?
N1 C5 1.346(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C3 C4 1.391(2) . ?
C3 C6 1.506(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9500 . ?
C6 C6 1.540(3) 3_575 ?
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 Cl3 0.95 2.98 3.4587(18) 112.3 . yes
C2 H2 Cl1 0.95 2.90 3.6687(18) 138.3 4_575 yes
C4 H4 Cl1 0.95 2.89 3.7815(17) 156.1 2 yes
C5 H5 Cl1 0.95 2.91 3.4502(16) 117.3 . yes
