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_4331805
_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_absolute_configuration ad
_chemical_formula_moiety         'C11 H16 Br3 Ga N2 O2'
_chemical_formula_sum            'C11 H16 Br3 Ga N2 O2'
_chemical_formula_weight         517.71
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4112(4)
_cell_length_b                   11.2663(4)
_cell_length_c                   15.2990(6)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      35.04
_cell_measurement_theta_min      2.54
_cell_volume                     1622.14(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23504
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    9.084
_exptl_absorpt_correction_T_max  0.4132
_exptl_absorpt_correction_T_min  0.1812
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_description       bloc
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                5570
_reflns_number_total             6620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302440g_si_001_5.cif
_cod_data_source_block           6rx1519GuillotICMMO
_cod_database_code               4331805