Structural Variety of Aluminium and Gallium Coordination Polymers Based on Bis-pyridylethylene: From Molecular Complexes to Ionic Networks
Gugin, Nikita; Presypkina, Eugenia V.; Virovets, Alexander Viktorovich; Davydova, Elena I.; Timoshkin, Alexey Y.; CrystEngComm  (2020) –; doi:10.1039/D0CE00541J

data_7240614
_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 Br6 N2'
_chemical_formula_sum            'C12 H10 Al2 Br6 N2'
_chemical_formula_weight         715.64
_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             2015-08-25
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.550(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.60794(17)
_cell_length_b                   8.51954(13)
_cell_length_c                   18.0260(3)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.4470
_cell_measurement_theta_min      4.8870
_cell_volume                     1008.18(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     15.00 118.00   1.00    1.00    --   41.78  38.00 -90.00  103
  2  \w    -32.00  71.00   1.00    1.00    --   41.78 -57.00  90.00  103
  3  \w      4.00 178.00   1.00    5.00    --   93.50   0.00  30.00  174
  4  \w     63.00 168.00   1.00    5.00    --   93.50  61.00-120.00  105
  5  \w     19.00  77.00   1.00    5.00    --   93.50 -45.00   0.00   58
  6  \w     19.00  77.00   1.00    5.00    --   93.50 -45.00-120.00   58
  7  \w      9.00 133.00   1.00    5.00    --   93.50 -92.00-158.48  124
  8  \w      9.00  83.00   1.00    5.00    --   93.50 -94.00   0.00   74
  9  \w      8.00 132.00   1.00    5.00    --   93.50 -91.00  39.55  124
 10  \w      8.00 120.00   1.00    1.00    --   41.78  77.00  30.00  112
 11  \w     12.00 116.00   1.00    1.00    --   41.78  57.00 150.00  104
 12  \w     63.00 171.00   1.00    5.00    --   93.50  30.00 150.00  108
 13  \w     63.00 168.00   1.00    5.00    --   93.50  61.00  60.00  105
 14  \w     63.00 168.00   1.00    5.00    --   93.50  61.00-180.00  105
 15  \w     60.00 172.00   1.00    5.00    --   93.50  77.00 -90.00  112
 16  \w     60.00 172.00   1.00    5.00    --   93.50  77.00 -30.00  112
 17  \w     16.00  69.00   1.00    5.00    --   93.50 -30.00-180.00   53
 18  \w    -99.00 -18.00   1.00    1.00    --  -41.78 125.00 -90.00   81
 19  \w      8.00 120.00   1.00    1.00    --   41.78  77.00 -60.00  112
 20  \w     63.00 168.00   1.00    5.00    --   93.50  61.00  30.00  105
 21  \w     19.00  77.00   1.00    5.00    --   93.50 -45.00  60.00   58
 22  \w     63.00 168.00   1.00    5.00    --   93.50  61.00-150.00  105
 23  \w     63.00  88.00   1.00    5.00    --   93.50  61.00 150.00   25
 24  \w     60.00 172.00   1.00    5.00    --   93.50  77.00  90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143767000
_diffrn_orient_matrix_UB_12      -0.1215576000
_diffrn_orient_matrix_UB_13      0.0636530000
_diffrn_orient_matrix_UB_21      -0.0136203000
_diffrn_orient_matrix_UB_22      0.1330677000
_diffrn_orient_matrix_UB_23      0.0570514000
_diffrn_orient_matrix_UB_31      -0.2339004000
_diffrn_orient_matrix_UB_32      -0.0152549000
_diffrn_orient_matrix_UB_33      -0.0093737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14479
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.607
_diffrn_reflns_theta_max         66.607
_diffrn_reflns_theta_min         4.939
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.210
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.37b (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_colour_primary    colourless
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0174
_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/[\s^2^(Fo^2^)+(0.0146P)^2^+0.8272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1697
_reflns_number_total             1773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00541j2.cif
_cod_data_source_block           eid9_abs
_cod_original_cell_volume        1008.18(4)
_cod_database_code               7240614
_chemical_oxdiff_formula         'C12 H10 N2 Al2 Br6'
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C4(H4), C6(H6), C5(H5)
;
_shelx_res_checksum              73781
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.787