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_7037012
_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 Cl6 Ga2 N2'
_chemical_formula_sum            'C10 H8 Cl6 Ga2 N2'
_chemical_formula_weight         508.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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Olex2 1.2-alpha
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2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_formula_units_Z            8
_cell_length_a                   15.5909(7)
_cell_length_b                   11.9714(6)
_cell_length_c                   18.6015(8)
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    123.05(10)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_diffrn_measurement_details
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  1 omega  -89.00   17.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5783  -19.0000   60.0000 106
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_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
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_diffrn_orient_matrix_UB_12      -0.0240591000
_diffrn_orient_matrix_UB_13      0.0312543000
_diffrn_orient_matrix_UB_21      0.0092135000
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_diffrn_orient_matrix_UB_32      0.0013754000
_diffrn_orient_matrix_UB_33      0.0172057000
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0389
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8910
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_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         29.271
_diffrn_reflns_theta_min         3.118
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.016
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.49
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_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3942
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_refine_ls_restrained_S_all      1.033
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_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3227
_reflns_number_total             3942
_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               7037012
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10)
;
_shelx_res_checksum              79470
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'