Dichloro and alkylchloro gallium derivatives of dichalcogenoimidodiphosphinate ligands: isolation of a spirogallium cation.
Muñoz-Hernández, Miguel-Angel; Montiel-Palma, Virginia; Huitrón-Rattinger, Estefanía; Cortés-Llamas, Sara; Tiempos-Flores, Norma; Grevy, Jean-Michel; Silvestru, Cristian; Power, Philip; Dalton transactions (Cambridge, England : 2003)  (2005) 193–199; doi:10.1039/b412874e

data_7000067
_publ_section_title
;
 Dichloro and alkylchloro gallium derivatives of
 dichalcogenoimidodiphosphinate ligands: isolation of a spirogallium
 cation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              193
_journal_page_last               199
_journal_paper_doi               10.1039/b412874e
_journal_year                    2005
_chemical_formula_sum            'C16 H20 Cl2 Ga N O3 P2 S'
_chemical_formula_weight         508.95
_chemical_name_common            'Compound 4'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.044(2)
_cell_angle_beta                 73.046(2)
_cell_angle_gamma                62.095(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3056(10)
_cell_length_b                   9.6427(10)
_cell_length_c                   14.6899(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1105.7(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12474
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.740
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          10.129
_refine_ls_shift/su_mean         0.125
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                3175
_reflns_number_total             4785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412874e.txt
_cod_data_source_block           gakm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000067