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_7110605
_publ_section_title
;
 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            'C36 H49 Cl2 Ga'
_chemical_formula_weight         622.37
_chemical_name_common            Bert*GaCl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                   11.069(2)
_cell_length_b                   12.170(2)
_cell_length_c                   25.275(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      1.62
_cell_volume                     3404.8(11)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'XDISK, Siemens'
_computing_molecular_graphics    'XP, SHELXTL v. 5.10, Siemens'
_computing_publication_material  'XCIF, SHELXTL v. 5.10, Siemens'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens R3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.1569
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5130
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8048
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2 : an empirical absorption correction program.
Parkin, S.; Moezzi ,B.; Hope, H. J. Appl. Cryst.
1995, 28, 53-56.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment of hexagonal plate'
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                1184
_reflns_number_total             2287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904212asup1.cif
_cod_data_source_block           bt37o
_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_cell_volume        3404.8(12)
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               7110605