Synthesis, Characterization, and Structure of [GaCl3(NHC)] Complexes
Marion, Nicolas; Escudero-Adán, Eduardo C.; Benet-Buchholz, Jordi; Stevens, Edwin D.; Fensterbank, Louis; Malacria, Max; Nolan, Steven P.; Organometallics 26 (2007) 3256–; doi:10.1021/om070241g

data_4073329
_publ_section_title
;
 Synthesis, Characterization, and Structure of [GaCl3(NHC)] Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3256
_journal_paper_doi               10.1021/om070241g
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C11 H20 Cl3 Ga N2'
_chemical_formula_weight         356.36
_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                100.038(3)
_cell_angle_beta                 94.926(3)
_cell_angle_gamma                117.304(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3044(14)
_cell_length_b                   9.5428(14)
_cell_length_c                   10.4460(16)
_cell_measurement_reflns_used    10988
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.851
_cell_measurement_theta_min      2.475
_cell_volume                     796.8(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.672118
_exptl_absorpt_correction_T_min  0.411845
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+1.8692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                2581
_reflns_number_total             2795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070241g-file002.cif
_cod_data_source_block           nol238m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4073329