Versatile structures of group 13 metal halide complexes with 4,4'-bipy: from 1D coordination polymers to 2D and 3D metal-organic frameworks.
Sevastianova, Tatiana N.; Bodensteiner, Michael; Maulieva, Albina F.; Davydova, Elena I.; Virovets, Alexander V.; Peresypkina, Eugenia V.; Balázs, Gábor; Graßl, Christian; Seidl, Michael; Scheer, Manfred; Frenking, Gernot; Berezovskaya, Ekaterina A.; Kazakov, Igor V.; Khoroshilova, Olesya V.; Timoshkin, Alexey Y.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20648–20658; doi:10.1039/c5dt03192c

data_7037014
_publ_section_title
;
 Versatile structures of group 13 metal halide complexes with 4,4'-bipy:
 from 1D coordination polymers to 2D and 3D metal-organic frameworks.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20648
_journal_page_last               20658
_journal_paper_doi               10.1039/c5dt03192c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C10 H8 Al2 Br6 N2'
_chemical_formula_sum            'C10 H8 Al2 Br6 N2'
_chemical_formula_weight         689.60
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-09-17
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.580(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8192(4)
_cell_length_b                   16.4152(5)
_cell_length_c                   12.4071(4)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    192.9
_cell_measurement_theta_max      62.0290
_cell_measurement_theta_min      3.6335
_cell_volume                     1959.12(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'SIR97 (Burla et al., 2007)'
_diffrn_ambient_temperature      192.9
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
  1 omega  -24.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -        2.5071   77.0000   30.0000 95

  2 omega  -98.00   -5.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   77.0000 -180.0000 93

  3 omega   58.00  152.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3933   77.0000    0.0000 94

  4 omega   51.00  131.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3933   77.0000   60.0000 80

  5 omega   61.00  154.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       84.3933   77.0000  120.0000 93

  6 omega  -47.00   33.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -2.5071  -82.0000  -98.0000 80

  7 omega -117.00  -57.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   77.0000   30.0000 60

  8 omega -158.00  -55.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -45.0000  -90.0000 103
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0579029000
_diffrn_orient_matrix_UB_12      0.0641797000
_diffrn_orient_matrix_UB_13      -0.0696509000
_diffrn_orient_matrix_UB_21      -0.0528364000
_diffrn_orient_matrix_UB_22      -0.0508064000
_diffrn_orient_matrix_UB_23      -0.1042443000
_diffrn_orient_matrix_UB_31      -0.1395491000
_diffrn_orient_matrix_UB_32      0.0460106000
_diffrn_orient_matrix_UB_33      -0.0183271000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_laue_measured_fraction_full 0.940
_diffrn_reflns_laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6804
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        62.115
_diffrn_reflns_theta_max         62.115
_diffrn_reflns_theta_min         4.526
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    2.338
_exptl_crystal_description       rod
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2303
_reflns_number_total             2905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03192c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7037006--7037016.cif.'
_cod_database_code               7037014
_reflns_odcompleteness_completeness 96.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C9(H9), C7(H7), C10(H10), C5(H5), C4(H4), C6(H6)
;
_shelx_res_checksum              39035
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Instruments, CryoJet'
_olex2_submission_special_instructions 'No special instructions were received'