Characterization of 2,6-Trip2H3C6GaCl2, {2,6-Trip2H3C6InCl(μ-Cl)}2 and {2,6-Trip2H3C6GaCl(μ-OH)}2 (Trip = 2,4,6-triisopropylphenyl)
Twamley, Brendan; Power, Philip P.; Chemical Communications  (1999) 1805–; doi:10.1039/a904212a

data_7110606
_publ_section_title
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 Characterization of 2,6-Trip2H3C6GaCl2, {2,6-Trip2H3C6InCl(\m-Cl)}2 and
 {2,6-Trip2H3C6GaCl(\m-OH)}2 (Trip = 2,4,6-triisopropylphenyl)
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1805
_journal_paper_doi               10.1039/a904212a
_journal_year                    1999
_chemical_formula_sum            'C72 H98 Cl4 In2'
_chemical_formula_weight         1334.94
_chemical_name_common            '[Bert*InCl2]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6540(13)
_cell_length_b                   21.2270(11)
_cell_length_c                   12.7609(6)
_cell_measurement_reflns_used    7840
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      0
_cell_volume                     6949.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29264
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7834
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Blessing, R.H., Acta Cryst. (1995), A51, 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2824
_reflns_number_total             4706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904212asup1.cif
_cod_data_source_block           bt45
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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      Cmca
_cod_database_code               7110606