#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/39/2213995.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213995
loop_
_publ_author_name
'Cheng, Fei'
'Hector, Andrew L.'
'Levason, William'
'Reid, Gillian'
'Webster, Michael'
'Zhang, Wenjian'
_publ_section_title
μ-1,2-Bis(diphenylphosphino)ethane-κ²P:P-bis[trichloridogallium(III)]
_journal_coeditor_code           WN2145
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1761
_journal_page_last               m1761
_journal_paper_doi               10.1107/S1600536807024592
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[(Ga Cl3)2 (C26 H24 P2)]'
_chemical_formula_moiety         'C26 H24 Cl6 Ga2 P2'
_chemical_formula_sum            'C26 H24 Cl6 Ga2 P2'
_chemical_formula_weight         750.53
_chemical_name_systematic
;
μ-1,2-Bis(diphenylphosphino)ethane-bis[trichloridogallium(III)]
;
_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 + hand edit'
_cell_angle_alpha                66.137(8)
_cell_angle_beta                 77.057(10)
_cell_angle_gamma                65.540(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3586(10)
_cell_length_b                   9.457(2)
_cell_length_c                   11.644(2)
_cell_measurement_reflns_used    3379
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     764.4(2)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15738
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0287P)²+0.6686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2672
_reflns_number_total             3469
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2145.cif
_cod_data_source_block           I
_cod_database_code               2213995
_cod_database_fobs_code          2213995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ga Ga1 0.32216(4) 0.20961(3) 0.22313(3) 0.01933(9) Uani d . 1
Cl Cl1 0.35788(9) -0.00419(9) 0.39476(7) 0.03122(18) Uani d . 1
Cl Cl2 0.48454(9) 0.15689(9) 0.06153(7) 0.03109(17) Uani d . 1
Cl Cl3 0.35063(9) 0.41397(9) 0.24547(8) 0.03397(18) Uani d . 1
P P1 0.02504(8) 0.28638(8) 0.18155(6) 0.01615(15) Uani d . 1
C C1 -0.1279(3) 0.3960(3) 0.2806(2) 0.0173(5) Uani d . 1
C C2 -0.0817(3) 0.3569(3) 0.4008(2) 0.0221(6) Uani d . 1
H H2 0.0249 0.2687 0.4314 0.026 Uiso calc R 1
C C3 -0.1914(4) 0.4470(3) 0.4752(3) 0.0256(6) Uani d . 1
H H3 -0.1605 0.4198 0.5573 0.031 Uiso calc R 1
C C4 -0.3461(3) 0.5766(3) 0.4307(3) 0.0219(6) Uani d . 1
H H4 -0.4199 0.6392 0.4818 0.026 Uiso calc R 1
C C5 -0.3935(3) 0.6153(3) 0.3124(3) 0.0231(6) Uani d . 1
H H5 -0.4998 0.7043 0.2822 0.028 Uiso calc R 1
C C6 -0.2857(3) 0.5241(3) 0.2372(2) 0.0195(6) Uani d . 1
H H6 -0.3195 0.5491 0.1565 0.023 Uiso calc R 1
C C7 -0.0119(3) 0.1020(3) 0.2033(2) 0.0176(5) Uani d . 1
C C8 0.1053(4) -0.0017(3) 0.1387(3) 0.0226(6) Uani d . 1
H H8 0.1985 0.0274 0.0839 0.027 Uiso calc R 1
C C9 0.0850(4) -0.1466(3) 0.1550(3) 0.0258(6) Uani d . 1
H H9 0.1638 -0.2170 0.1109 0.031 Uiso calc R 1
C C10 -0.0500(4) -0.1892(3) 0.2357(3) 0.0248(6) Uani d . 1
H H10 -0.0640 -0.2887 0.2467 0.030 Uiso calc R 1
C C11 -0.1646(3) -0.0873(3) 0.3003(3) 0.0254(6) Uani d . 1
H H11 -0.2563 -0.1178 0.3561 0.030 Uiso calc R 1
C C12 -0.1467(3) 0.0590(3) 0.2843(3) 0.0211(6) Uani d . 1
H H12 -0.2261 0.1291 0.3285 0.025 Uiso calc R 1
C C13 -0.0181(3) 0.4203(3) 0.0182(2) 0.0174(5) Uani d . 1
H H13A 0.0569 0.3586 -0.0378 0.021 Uiso calc R 1
H H13B -0.1426 0.4498 0.0052 0.021 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
Cl1 Ga1 Cl2 . 114.33(3) y
Cl1 Ga1 Cl3 . 112.70(3) y
Cl3 Ga1 Cl2 . 110.48(3) y
Cl1 Ga1 P1 . 103.11(3) y
Cl2 Ga1 P1 . 106.38(3) y
Cl3 Ga1 P1 . 109.27(3) y
C1 P1 C7 . 111.46(12) y
C1 P1 C13 . 107.72(12) y
C7 P1 C13 . 105.83(11) y
C1 P1 Ga1 . 111.15(9) ?
C7 P1 Ga1 . 108.80(8) ?
C13 P1 Ga1 . 111.78(9) ?
C2 C1 C6 . 119.7(2) ?
C2 C1 P1 . 118.82(19) ?
C6 C1 P1 . 121.4(2) ?
C3 C2 C1 . 119.9(2) ?
C3 C2 H2 . 120.1 ?
C1 C2 H2 . 120.1 ?
C4 C3 C2 . 120.3(3) ?
C4 C3 H3 . 119.9 ?
C2 C3 H3 . 119.9 ?
C3 C4 C5 . 120.3(2) ?
C3 C4 H4 . 119.9 ?
C5 C4 H4 . 119.9 ?
C4 C5 C6 . 120.1(2) ?
C4 C5 H5 . 120.0 ?
C6 C5 H5 . 120.0 ?
C5 C6 C1 . 119.8(2) ?
C5 C6 H6 . 120.1 ?
C1 C6 H6 . 120.1 ?
C12 C7 C8 . 120.2(2) ?
C12 C7 P1 . 122.0(2) ?
C8 C7 P1 . 117.67(19) ?
C9 C8 C7 . 119.7(2) ?
C9 C8 H8 . 120.1 ?
C7 C8 H8 . 120.1 ?
C8 C9 C10 . 120.0(3) ?
C8 C9 H9 . 120.0 ?
C10 C9 H9 . 120.0 ?
C11 C10 C9 . 120.2(2) ?
C11 C10 H10 . 119.9 ?
C9 C10 H10 . 119.9 ?
C10 C11 C12 . 120.6(2) ?
C10 C11 H11 . 119.7 ?
C12 C11 H11 . 119.7 ?
C7 C12 C11 . 119.3(2) ?
C7 C12 H12 . 120.3 ?
C11 C12 H12 . 120.3 ?
C13 C13 P1 2_565 112.4(2) ?
C13 C13 H13A 2_565 109.1 ?
P1 C13 H13A . 109.1 ?
C13 C13 H13B 2_565 109.1 ?
P1 C13 H13B . 109.1 ?
H13A C13 H13B . 107.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 Cl1 . 2.1608(8) y
Ga1 Cl2 . 2.1648(8) y
Ga1 Cl3 . 2.1620(8) y
Ga1 P1 . 2.3854(8) y
P1 C1 . 1.802(2) y
P1 C7 . 1.804(3) y
P1 C13 . 1.825(3) y
C1 C2 . 1.396(4) ?
C1 C6 . 1.394(3) ?
C2 C3 . 1.382(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.385(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.381(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.391(4) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C12 . 1.385(4) ?
C7 C8 . 1.399(4) ?
C8 C9 . 1.383(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.383(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.383(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.386(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C13 2_565 1.532(5) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
Cl1 Ga1 P1 C1 . 77.84(9)
Cl3 Ga1 P1 C1 . -42.24(9)
Cl2 Ga1 P1 C1 . -161.53(9)
Cl1 Ga1 P1 C7 . -45.25(9)
Cl3 Ga1 P1 C7 . -165.34(9)
Cl2 Ga1 P1 C7 . 75.37(9)
Cl1 Ga1 P1 C13 . -161.76(9)
Cl3 Ga1 P1 C13 . 78.15(9)
Cl2 Ga1 P1 C13 . -41.14(9)
C7 P1 C1 C2 . 90.2(2)
C13 P1 C1 C2 . -154.1(2)
Ga1 P1 C1 C2 . -31.3(2)
C7 P1 C1 C6 . -93.3(2)
C13 P1 C1 C6 . 22.3(2)
Ga1 P1 C1 C6 . 145.10(18)
C6 C1 C2 C3 . -0.9(4)
P1 C1 C2 C3 . 175.6(2)
C1 C2 C3 C4 . -0.6(4)
C2 C3 C4 C5 . 1.0(4)
C3 C4 C5 C6 . -0.1(4)
C4 C5 C6 C1 . -1.4(4)
C2 C1 C6 C5 . 1.9(4)
P1 C1 C6 C5 . -174.51(19)
C1 P1 C7 C12 . 2.0(3)
C13 P1 C7 C12 . -114.9(2)
Ga1 P1 C7 C12 . 124.9(2)
C1 P1 C7 C8 . -175.6(2)
C13 P1 C7 C8 . 67.5(2)
Ga1 P1 C7 C8 . -52.7(2)
C12 C7 C8 C9 . 0.7(4)
P1 C7 C8 C9 . 178.3(2)
C7 C8 C9 C10 . -0.5(4)
C8 C9 C10 C11 . -0.1(4)
C9 C10 C11 C12 . 0.6(4)
C8 C7 C12 C11 . -0.2(4)
P1 C7 C12 C11 . -177.8(2)
C10 C11 C12 C7 . -0.4(4)
C1 P1 C13 C13 2_565 64.0(3)
C7 P1 C13 C13 2_565 -176.6(2)
Ga1 P1 C13 C13 2_565 -58.4(3)
