Relationship between Gallium Pyramidalization in L.GaCl3 Complexes and the Electronic Ligand Properties
Ahmad El-Hellani; Julien Monot; Shun Tang; Régis Guillot; Christophe Bour; Vincent Gandon; Inorganic Chemistry 52 (2013) 11493–11502; doi:10.1021/ic401817g

data_4336306
_publ_contact_author_address
;Institut de Chimie Mol\'eculaire et des Mat\'eriaux d'Orsay,
ICMMO,
Universit\'e Paris-sud 11,
B\^atiment 420,
91405 Orsay cedex,
France.
;
_publ_contact_author_email       vincent.gandon@u-psud.fr
_publ_contact_author_name        'Vincent Gandon'
_publ_section_title
;
 Relationship between Gallium Pyramidalization in L.GaCl3 Complexes and
 the Electronic Ligand Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11493
_journal_page_last               11502
_journal_paper_doi               10.1021/ic401817g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C28 H26 Cl3 Ga P2, C H2 Cl2 '
_chemical_formula_sum            'C29 H28 Cl5 Ga P2'
_chemical_formula_weight         685.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.6300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8128(4)
_cell_length_b                   15.2735(6)
_cell_length_c                   16.6469(5)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      36.34
_cell_measurement_theta_min      2.19
_cell_volume                     2983.39(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.677
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         9839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+2.4004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                8385
_reflns_number_total             9839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401817g_si_001_3.cif
_cod_data_source_block           4-GaCl3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4336306