Gallium‒Gallium Bonds As Effective Templates for the Generation of Macrocycles and Supramolecular Entities
Uhl, Werner; Stefaniak, Christina; Voß, Matthias; Kösters, Jutta; Rogel, Friedhelm; Organometallics 31 (2012) 6988–; doi:10.1021/om3008025

data_4079535
_publ_section_title
;
 Gallium--Gallium Bonds As Effective Templates for the Generation of
 Macrocycles and Supramolecular Entities
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6988
_journal_paper_doi               10.1021/om3008025
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C152 H304 Ga8 N8 O24 S4 Si16'
_chemical_formula_weight         3763.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
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_symmetry_space_group_name_Hall  'I -4'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   29.2355(18)
_cell_length_c                   12.9427(16)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.20
_cell_volume                     11062.3(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
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_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65691
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_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8573
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         16529
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_refine_ls_R_factor_all          0.0565
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                13701
_reflns_number_total             16529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3008025_si_002.cif
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               4079535