Preparation, characterization, and structural systematics of diphosphane and diarsane complexes of gallium(III) halides.
Cheng, Fei; Hector, Andrew L.; Levason, William; Reid, Gillian; Webster, Michael; Zhang, Wenjian; Inorganic chemistry 46 (2007) 7215–7223; doi:10.1021/ic700895r

data_4339907
_publ_section_title
;
 Preparation, characterization, and structural systematics of diphosphane
 and diarsane complexes of gallium(III) halides.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7215
_journal_page_last               7223
_journal_paper_doi               10.1021/ic700895r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C20 H32 Ga I2 P4 1+, Ga I4 1-, 0.4(C H2 Cl2)'
_chemical_formula_sum            'C20.4 H32.8 Cl0.8 Ga2 I6 P4'
_chemical_formula_weight         1331.15
_chemical_name_systematic
; 
 Diiodobis(1,2-bis(dimethylphosphino)benzene)gallium(III)
 tetraiodogallate(III)  dichloromethane solvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-09-23
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.223(2)
_cell_length_b                   23.406(4)
_cell_length_c                   11.0027(10)
_cell_measurement_reflns_used    4983
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3920.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'area detector, Nonius Kappa ccd'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31363
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.328
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2003). SADABS. Version 2.10. Bruker AXS Inc.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2435.2
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.124
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4593
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0496P)^2^+51.9071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                3611
_reflns_number_total             4593
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic700895r-file001.cif
_cod_data_source_block           06fc014_[C20H32Ga2I6P4]
_cod_original_formula_sum        'C20.40 H32.80 Cl0.80 Ga2 I6 P4'
_cod_database_code               4339907