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_7037015
_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 Br6 Ga2 N2'
_chemical_formula_sum            'C10 H8 Br6 Ga2 N2'
_chemical_formula_weight         775.08
_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                 101.726(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.79360(10)
_cell_length_b                   16.3623(2)
_cell_length_c                   12.3274(2)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.5143
_cell_measurement_theta_min      2.6981
_cell_volume                     1934.19(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_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    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega  -38.00   -8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  113.0000    6.0000    0.0000    0.0000 30

  2 omega   13.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137   45.0000  240.0000    0.0000    0.0000 47

  3 omega    8.00   37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.6137 -113.0000   94.0000    0.0000    0.0000 29

  4 omega  -10.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000   90.0000    0.0000    0.0000 46

  5 omega  -14.00   37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.6137  -45.0000   30.0000    0.0000    0.0000 51

  6 omega -114.00  -60.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  106.0000  309.0000    0.0000    0.0000 54

  7 omega -112.00  -58.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  102.0000   30.0000    0.0000    0.0000 54

  8 omega  -69.00  -11.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000   77.0000   30.0000    0.0000    0.0000 58

  9 omega -115.00  -62.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -45.0000  150.0000    0.0000    0.0000 53

 10 omega -169.00 -110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -77.0000  300.0000    0.0000    0.0000 59

 11 omega -169.00 -112.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -90.0000  -77.0000  180.0000    0.0000    0.0000 57

 12 omega   66.00  119.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   90.0000    0.0000    0.0000 53

 13 omega   19.00   71.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  150.0000    0.0000    0.0000 52

 14 omega   75.00  106.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  120.0000    0.0000    0.0000 31

 15 omega   55.00   86.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000 -113.0000  274.0000    0.0000    0.0000 31

 16 omega   81.00  108.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -87.0000   88.0000    0.0000    0.0000 27

 17 omega   67.00  119.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000   45.0000   30.0000    0.0000    0.0000 52

 18 omega   51.00   77.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000 -113.0000  353.0000    0.0000    0.0000 26

 19 omega   81.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  -77.0000  300.0000    0.0000    0.0000 29

 20 omega   97.00  124.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       93.5000  113.0000  265.0000    0.0000    0.0000 27
;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_orient_matrix_UB_11      0.0396349650
_diffrn_orient_matrix_UB_12      -0.0710679253
_diffrn_orient_matrix_UB_13      0.0823458365
_diffrn_orient_matrix_UB_21      -0.0871196210
_diffrn_orient_matrix_UB_22      -0.0590142682
_diffrn_orient_matrix_UB_23      -0.0838712207
_diffrn_orient_matrix_UB_31      0.1291999138
_diffrn_orient_matrix_UB_32      -0.0179213062
_diffrn_orient_matrix_UB_33      -0.0496864205
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8608
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        65.076
_diffrn_reflns_theta_max         65.076
_diffrn_reflns_theta_min         4.552
_diffrn_source                   'Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
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    2.662
_exptl_crystal_description       rod
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0876P)^2^+1.5701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2818
_reflns_number_total             3266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03192c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7037006--7037016.cif.'
_cod_database_code               7037015
_shelx_estimated_absorpt_t_max   0.414
_shelx_estimated_absorpt_t_min   0.032
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_res_checksum              47275
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'