Molecular versus Ionic Structures in Adducts of GaX3 with Monodentate Carbon-Based Ligands
Ahmad El-Hellani; Julien Monot; Régis Guillot; Christophe Bour; Vincent Gandon; Inorganic Chemistry 52 (2013) 506–514; doi:10.1021/ic302440g

data_4331802
_publ_contact_author_address
;Universit\'e Paris-sud 11,
Institut de Chimie Mol\'eculaire et des Mat\'eriaux d'Orsay (ICMMO),
UMR CNRS 8182,
B\^atiment 420,
91405 Orsay cedex,
France. 
;
_publ_contact_author_email       'vincent.gandon@u-psud.fr '
_publ_contact_author_name        'Vincent Gandon '
_publ_contact_author_phone       '01.69.15.39.31 '
_publ_section_title
;
 Molecular versus Ionic Structures in Adducts of GaX3 with Monodentate
 Carbon-Based Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              506
_journal_page_last               514
_journal_paper_doi               10.1021/ic302440g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C12 H20 Cl2 Ga N4, Cl4 Ga'
_chemical_formula_sum            'C12 H20 Cl6 Ga2 N4'
_chemical_formula_weight         572.46
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 93.270(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0710(12)
_cell_length_b                   12.924(3)
_cell_length_c                   13.592(3)
_cell_measurement_reflns_used    1716
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      3.00
_cell_volume                     1064.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.887
_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  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10241
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  0.8527
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0749P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1478
_reflns_number_total             2423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302440g_si_001_3.cif
_cod_data_source_block           2rx1427GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4331802