#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:04:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179466 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/63/4336305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4336305
loop_
_publ_author_name
'Ahmad El-Hellani'
'Julien Monot'
'Shun Tang'
'Régis Guillot'
'Christophe Bour'
'Vincent Gandon'
_publ_contact_author_address
;Institut de Chimie Moléculaire et des Matériaux d'Orsay,
ICMMO,
Université Paris-sud 11,
Bâtiment 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         'C37 H30 Cl3 Ga P2'
_chemical_formula_sum            'C37 H30 Cl3 Ga P2'
_chemical_formula_weight         712.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.4220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8249(8)
_cell_length_b                   11.5094(6)
_cell_length_c                   18.4355(8)
_cell_measurement_reflns_used    6806
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      36.81
_cell_measurement_theta_min      2.23
_cell_volume                     3166.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.994
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39691
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         37.46
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         13396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0331
_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/[σ²(Fo²)+(0.0456P)²+0.6893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                10488
_reflns_number_total             13396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401817g_si_001_2.cif
_cod_data_source_block           3-GaCl3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4336305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.27336(8) 0.92751(12) 0.19610(7) 0.0108(2) Uani 1 1 d .
C2 C 0.29176(8) 1.02615(12) 0.34629(7) 0.0110(2) Uani 1 1 d .
C3 C 0.26276(9) 0.94426(13) 0.38872(7) 0.0135(2) Uani 1 1 d .
H3 H 0.2145 0.8962 0.3640 0.016 Uiso 1 1 calc R
C4 C 0.30552(9) 0.93405(13) 0.46757(7) 0.0147(2) Uani 1 1 d .
H4 H 0.2862 0.8790 0.4955 0.018 Uiso 1 1 calc R
C5 C 0.37712(9) 1.00615(14) 0.50457(7) 0.0158(3) Uani 1 1 d .
H5 H 0.4060 0.9992 0.5573 0.019 Uiso 1 1 calc R
C6 C 0.40562(9) 1.08847(14) 0.46302(8) 0.0166(3) Uani 1 1 d .
H6 H 0.4535 1.1368 0.4881 0.020 Uiso 1 1 calc R
C7 C 0.36329(9) 1.09946(13) 0.38414(7) 0.0141(2) Uani 1 1 d .
H7 H 0.3825 1.1553 0.3566 0.017 Uiso 1 1 calc R
C8 C 0.11803(8) 1.01792(12) 0.23779(7) 0.0111(2) Uani 1 1 d .
C9 C 0.08244(9) 1.09221(13) 0.28049(7) 0.0148(2) Uani 1 1 d .
H9 H 0.1189 1.1476 0.3127 0.018 Uiso 1 1 calc R
C10 C -0.00679(9) 1.08362(14) 0.27506(8) 0.0163(3) Uani 1 1 d .
H10 H -0.0304 1.1345 0.3026 0.020 Uiso 1 1 calc R
C11 C -0.06111(9) 0.99887(14) 0.22844(8) 0.0176(3) Uani 1 1 d .
H11 H -0.1211 0.9934 0.2245 0.021 Uiso 1 1 calc R
C12 C -0.02555(9) 0.92246(14) 0.18790(8) 0.0179(3) Uani 1 1 d .
H12 H -0.0615 0.8647 0.1576 0.022 Uiso 1 1 calc R
C13 C 0.06388(9) 0.93212(13) 0.19251(7) 0.0140(2) Uani 1 1 d .
H13 H 0.0874 0.8809 0.1652 0.017 Uiso 1 1 calc R
C14 C 0.24661(9) 1.17905(12) 0.21361(7) 0.0118(2) Uani 1 1 d .
C15 C 0.17384(9) 1.25518(13) 0.18803(7) 0.0148(2) Uani 1 1 d .
H15 H 0.1168 1.2299 0.1846 0.018 Uiso 1 1 calc R
C16 C 0.18654(10) 1.36828(14) 0.16775(8) 0.0192(3) Uani 1 1 d .
H16 H 0.1378 1.4183 0.1507 0.023 Uiso 1 1 calc R
C17 C 0.27078(11) 1.40746(15) 0.17261(8) 0.0208(3) Uani 1 1 d .
H17 H 0.2788 1.4837 0.1594 0.025 Uiso 1 1 calc R
C18 C 0.34346(10) 1.33219(15) 0.19733(8) 0.0193(3) Uani 1 1 d .
H18 H 0.4003 1.3582 0.2007 0.023 Uiso 1 1 calc R
C19 C 0.33162(9) 1.21862(13) 0.21695(8) 0.0152(3) Uani 1 1 d .
H19 H 0.3804 1.1683 0.2324 0.018 Uiso 1 1 calc R
C20 C 0.18834(8) 0.81933(12) 0.04205(7) 0.0115(2) Uani 1 1 d .
C21 C 0.16669(8) 0.72054(12) 0.07595(7) 0.0130(2) Uani 1 1 d .
H21 H 0.1875 0.7127 0.1292 0.016 Uiso 1 1 calc R
C22 C 0.11375(9) 0.63333(13) 0.03014(8) 0.0159(3) Uani 1 1 d .
H22 H 0.1000 0.5673 0.0530 0.019 Uiso 1 1 calc R
C23 C 0.08164(9) 0.64475(14) -0.04935(8) 0.0169(3) Uani 1 1 d .
H23 H 0.0469 0.5862 -0.0796 0.020 Uiso 1 1 calc R
C24 C 0.10150(9) 0.74363(14) -0.08350(8) 0.0161(3) Uani 1 1 d .
H24 H 0.0791 0.7520 -0.1367 0.019 Uiso 1 1 calc R
C25 C 0.15494(9) 0.83048(13) -0.03826(7) 0.0140(2) Uani 1 1 d .
H25 H 0.1686 0.8963 -0.0615 0.017 Uiso 1 1 calc R
C26 C 0.36715(8) 0.92208(12) 0.08544(7) 0.0117(2) Uani 1 1 d .
C27 C 0.44217(8) 0.96784(13) 0.14184(7) 0.0147(2) Uani 1 1 d .
H27 H 0.4357 1.0050 0.1845 0.018 Uiso 1 1 calc R
C28 C 0.52653(9) 0.95802(14) 0.13452(8) 0.0184(3) Uani 1 1 d .
H28 H 0.5762 0.9904 0.1715 0.022 Uiso 1 1 calc R
C29 C 0.53648(10) 0.89996(15) 0.07213(9) 0.0206(3) Uani 1 1 d .
H29 H 0.5932 0.8904 0.0684 0.025 Uiso 1 1 calc R
C30 C 0.46221(10) 0.85606(14) 0.01530(9) 0.0194(3) Uani 1 1 d .
H30 H 0.4692 0.8188 -0.0271 0.023 Uiso 1 1 calc R
C31 C 0.37717(9) 0.86744(13) 0.02125(8) 0.0152(2) Uani 1 1 d .
H31 H 0.3273 0.8388 -0.0174 0.018 Uiso 1 1 calc R
C32 C 0.20562(8) 1.06351(12) 0.05133(7) 0.0117(2) Uani 1 1 d .
C33 C 0.11302(9) 1.07543(13) 0.03466(7) 0.0135(2) Uani 1 1 d .
H33 H 0.0806 1.0162 0.0475 0.016 Uiso 1 1 calc R
C34 C 0.06938(9) 1.17528(13) -0.00093(8) 0.0154(3) Uani 1 1 d .
H34 H 0.0080 1.1831 -0.0115 0.018 Uiso 1 1 calc R
C35 C 0.11748(10) 1.26344(14) -0.02073(8) 0.0177(3) Uani 1 1 d .
H35 H 0.0884 1.3307 -0.0441 0.021 Uiso 1 1 calc R
C36 C 0.20943(10) 1.25121(14) -0.00566(8) 0.0180(3) Uani 1 1 d .
H36 H 0.2414 1.3098 -0.0197 0.022 Uiso 1 1 calc R
C37 C 0.25328(9) 1.15176(13) 0.03031(7) 0.0149(2) Uani 1 1 d .
H37 H 0.3146 1.1439 0.0404 0.018 Uiso 1 1 calc R
P1 P 0.23474(2) 1.03196(3) 0.243440(17) 0.00954(6) Uani 1 1 d .
P2 P 0.25988(2) 0.93330(3) 0.099978(17) 0.00972(6) Uani 1 1 d .
Cl1 Cl 0.25302(2) 0.67699(3) 0.29505(2) 0.01795(7) Uani 1 1 d .
Cl2 Cl 0.39468(2) 0.67669(3) 0.184276(19) 0.01587(6) Uani 1 1 d .
Cl3 Cl 0.45728(2) 0.83574(3) 0.352964(18) 0.01765(7) Uani 1 1 d .
Ga Ga 0.340506(9) 0.792416(14) 0.253744(8) 0.01071(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P1 C1 P2 123.81(8)
P1 C1 Ga 119.74(6)
P2 C1 Ga 116.43(7)
C3 C2 C7 119.35(11)
C3 C2 P1 118.00(10)
C7 C2 P1 122.64(10)
C4 C3 C2 120.44(12)
C5 C4 C3 119.87(13)
C6 C5 C4 120.02(12)
C5 C6 C7 120.58(13)
C6 C7 C2 119.72(13)
C13 C8 C9 119.24(12)
C13 C8 P1 120.54(10)
C9 C8 P1 120.20(10)
C10 C9 C8 120.42(13)
C9 C10 C11 120.00(13)
C12 C11 C10 119.90(12)
C11 C12 C13 120.11(13)
C8 C13 C12 120.27(13)
C15 C14 C19 118.81(13)
C15 C14 P1 122.13(10)
C19 C14 P1 119.06(11)
C16 C15 C14 120.13(13)
C17 C16 C15 120.79(14)
C16 C17 C18 119.55(15)
C19 C18 C17 120.30(14)
C18 C19 C14 120.40(14)
C21 C20 C25 119.03(12)
C21 C20 P2 121.36(9)
C25 C20 P2 119.61(11)
C20 C21 C22 120.16(12)
C23 C22 C21 120.37(14)
C24 C23 C22 119.88(13)
C23 C24 C25 120.09(12)
C24 C25 C20 120.47(13)
C31 C26 C27 119.59(12)
C31 C26 P2 122.33(10)
C27 C26 P2 118.06(10)
C28 C27 C26 120.22(13)
C29 C28 C27 119.89(14)
C28 C29 C30 120.19(13)
C29 C30 C31 120.39(14)
C30 C31 C26 119.65(13)
C37 C32 C33 119.39(13)
C37 C32 P2 121.97(10)
C33 C32 P2 118.64(10)
C34 C33 C32 120.31(13)
C33 C34 C35 119.96(13)
C34 C35 C36 120.05(14)
C37 C36 C35 120.09(14)
C36 C37 C32 120.19(13)
C1 P1 C14 114.28(6)
C1 P1 C2 111.69(6)
C14 P1 C2 106.68(6)
C1 P1 C8 115.80(6)
C14 P1 C8 105.74(6)
C2 P1 C8 101.50(6)
C1 P2 C26 110.49(6)
C1 P2 C32 114.83(6)
C26 P2 C32 107.44(6)
C1 P2 C20 114.59(6)
C26 P2 C20 106.97(6)
C32 P2 C20 101.84(6)
C1 Ga Cl3 115.09(4)
C1 Ga Cl2 113.87(4)
Cl3 Ga Cl2 103.889(14)
C1 Ga Cl1 111.59(4)
Cl3 Ga Cl1 107.401(15)
Cl2 Ga Cl1 104.108(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 P1 1.7132(13)
C1 P2 1.7144(12)
C1 Ga 1.9811(13)
C2 C3 1.3963(19)
C2 C7 1.3981(18)
C2 P1 1.8100(12)
C3 C4 1.3895(18)
C4 C5 1.387(2)
C5 C6 1.385(2)
C6 C7 1.3898(18)
C8 C13 1.3895(19)
C8 C9 1.4009(19)
C8 P1 1.8221(13)
C9 C10 1.3854(18)
C10 C11 1.392(2)
C11 C12 1.389(2)
C12 C13 1.3937(18)
C14 C15 1.3983(19)
C14 C19 1.4021(18)
C14 P1 1.8090(14)
C15 C16 1.387(2)
C16 C17 1.382(2)
C17 C18 1.390(2)
C18 C19 1.386(2)
C20 C21 1.3939(19)
C20 C25 1.4026(17)
C20 P2 1.8272(14)
C21 C22 1.397(2)
C22 C23 1.3884(19)
C23 C24 1.386(2)
C24 C25 1.393(2)
C26 C31 1.3950(19)
C26 C27 1.3953(18)
C26 P2 1.8090(13)
C27 C28 1.3904(18)
C28 C29 1.384(2)
C29 C30 1.384(2)
C30 C31 1.392(2)
C32 C37 1.3946(19)
C32 C33 1.4005(18)
C32 P2 1.8099(14)
C33 C34 1.388(2)
C34 C35 1.388(2)
C35 C36 1.395(2)
C36 C37 1.388(2)
Cl1 Ga 2.2278(4)
Cl2 Ga 2.2090(4)
Cl3 Ga 2.1821(3)
