#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:08:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000070.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_7000070
loop_
_publ_author_name
'Muñoz-Hernández, Miguel-Angel'
'Montiel-Palma, Virginia'
'Huitrón-Rattinger, Estefanía'
'Cortés-Llamas, Sara'
'Tiempos-Flores, Norma'
'Grevy, Jean-Michel'
'Silvestru, Cristian'
'Power, Philip'
_publ_section_title
;
 Dichloro and alkylchloro gallium derivatives of
 dichalcogenoimidodiphosphinate ligands: isolation of a spirogallium
 cation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              193
_journal_page_last               199
_journal_paper_doi               10.1039/b412874e
_journal_year                    2005
_chemical_formula_sum            'C24 H20 Cl2 Ga N P2 S2'
_chemical_formula_weight         589.09
_chemical_name_common            'Compound 2'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 98.097(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7275(12)
_cell_length_b                   16.0085(17)
_cell_length_c                   15.2662(17)
_cell_measurement_temperature    100(2)
_cell_volume                     2595.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12984
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.918
_refine_diff_density_min         -2.647
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0599P)²+21.7972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                4132
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412874e.txt
_cod_data_source_block           estef5m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.61293(5) 1.09582(4) 0.33746(4) 0.02136(19) Uani 1 1 d . . .
N1 N 0.7106(4) 0.9324(3) 0.2529(3) 0.0201(9) Uani 1 1 d . . .
P1 P 0.68061(12) 0.89616(8) 0.34460(9) 0.0186(3) Uani 1 1 d . . .
P2 P 0.81120(12) 0.99790(8) 0.22889(9) 0.0175(3) Uani 1 1 d . . .
S1 S 0.62317(14) 0.98378(9) 0.42925(9) 0.0265(3) Uani 1 1 d . . .
S2 S 0.79686(12) 1.11445(8) 0.28166(9) 0.0212(3) Uani 1 1 d . . .
Cl1 Cl 0.44852(13) 1.09012(11) 0.23781(10) 0.0357(4) Uani 1 1 d . . .
Cl2 Cl 0.60610(16) 1.20776(9) 0.41736(10) 0.0365(4) Uani 1 1 d . . .
C1 C 0.8124(5) 0.8437(3) 0.4074(3) 0.0195(11) Uani 1 1 d . . .
C2 C 0.9070(5) 0.8905(3) 0.4567(4) 0.0241(12) Uani 1 1 d . . .
H2 H 0.8959 0.9475 0.4639 0.029 Uiso 1 1 calc R . .
C3 C 1.0168(6) 0.8529(4) 0.4947(4) 0.0306(13) Uani 1 1 d . . .
H3 H 1.0803 0.8848 0.5262 0.037 Uiso 1 1 calc R . .
C4 C 1.0329(6) 0.7679(4) 0.4863(4) 0.0335(14) Uani 1 1 d . . .
H4 H 1.1072 0.7426 0.5120 0.040 Uiso 1 1 calc R . .
C5 C 0.9381(6) 0.7204(4) 0.4394(4) 0.0350(14) Uani 1 1 d . . .
H5 H 0.9479 0.6629 0.4349 0.042 Uiso 1 1 calc R . .
C6 C 0.8287(5) 0.7582(4) 0.3992(4) 0.0277(13) Uani 1 1 d . . .
H6 H 0.7661 0.7263 0.3667 0.033 Uiso 1 1 calc R . .
C7 C 0.5569(5) 0.8210(3) 0.3168(4) 0.0218(11) Uani 1 1 d . . .
C8 C 0.5058(5) 0.8082(4) 0.2292(4) 0.0257(12) Uani 1 1 d . . .
H8 H 0.5356 0.8382 0.1843 0.031 Uiso 1 1 calc R . .
C9 C 0.4099(5) 0.7503(4) 0.2095(4) 0.0313(14) Uani 1 1 d . . .
H9 H 0.3756 0.7413 0.1508 0.038 Uiso 1 1 calc R . .
C10 C 0.3650(5) 0.7060(4) 0.2756(5) 0.0331(14) Uani 1 1 d . . .
H10 H 0.3009 0.6671 0.2616 0.040 Uiso 1 1 calc R . .
C11 C 0.4153(6) 0.7193(4) 0.3628(5) 0.0354(15) Uani 1 1 d . . .
H11 H 0.3844 0.6897 0.4076 0.042 Uiso 1 1 calc R . .
C12 C 0.5113(5) 0.7767(4) 0.3839(4) 0.0294(13) Uani 1 1 d . . .
H12 H 0.5452 0.7855 0.4427 0.035 Uiso 1 1 calc R . .
C13 C 0.9708(5) 0.9638(3) 0.2613(3) 0.0200(11) Uani 1 1 d . . .
C14 C 0.9993(5) 0.8824(4) 0.2390(4) 0.0273(12) Uani 1 1 d . . .
H14 H 0.9383 0.8494 0.2063 0.033 Uiso 1 1 calc R . .
C15 C 1.1187(6) 0.8508(4) 0.2657(5) 0.0368(15) Uani 1 1 d . . .
H15 H 1.1377 0.7962 0.2518 0.044 Uiso 1 1 calc R . .
C16 C 1.2095(6) 0.9006(4) 0.3130(4) 0.0344(15) Uani 1 1 d . . .
H16 H 1.2898 0.8792 0.3305 0.041 Uiso 1 1 calc R . .
C17 C 1.1824(5) 0.9815(4) 0.3346(4) 0.0299(13) Uani 1 1 d . . .
H17 H 1.2444 1.0148 0.3659 0.036 Uiso 1 1 calc R . .
C18 C 1.0618(5) 1.0132(3) 0.3094(4) 0.0226(11) Uani 1 1 d . . .
H18 H 1.0425 1.0674 0.3247 0.027 Uiso 1 1 calc R . .
C19 C 0.7864(6) 1.0087(5) 0.1111(2) 0.0781(14) Uani 1 1 d G . .
C20 C 0.6815(5) 0.9731(4) 0.0610(3) 0.0781(14) Uani 1 1 d G . .
H20 H 0.6242 0.9427 0.0886 0.094 Uiso 1 1 calc R . .
C21 C 0.6623(5) 0.9829(5) -0.0304(3) 0.0781(14) Uani 1 1 d G . .
H21 H 0.5922 0.9591 -0.0639 0.094 Uiso 1 1 calc R . .
C22 C 0.7479(6) 1.0284(5) -0.0717(2) 0.0781(14) Uani 1 1 d G . .
H22 H 0.7351 1.0350 -0.1328 0.094 Uiso 1 1 calc R . .
C23 C 0.8528(5) 1.0640(4) -0.0215(3) 0.0781(14) Uani 1 1 d G . .
H23 H 0.9100 1.0944 -0.0491 0.094 Uiso 1 1 calc R . .
C24 C 0.8720(5) 1.0541(5) 0.0698(3) 0.0781(14) Uani 1 1 d G . .
H24 H 0.9421 1.0779 0.1034 0.094 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga1 Cl2 109.92(7) . . ?
Cl1 Ga1 S1 111.39(6) . . ?
Cl2 Ga1 S1 107.91(6) . . ?
Cl1 Ga1 S2 113.97(6) . . ?
Cl2 Ga1 S2 101.62(6) . . ?
S1 Ga1 S2 111.44(5) . . ?
P2 N1 P1 132.4(3) . . ?
N1 P1 C7 105.7(2) . . ?
N1 P1 C1 113.5(2) . . ?
C7 P1 C1 108.2(3) . . ?
N1 P1 S1 114.80(18) . . ?
C7 P1 S1 109.12(18) . . ?
C1 P1 S1 105.39(18) . . ?
N1 P2 C19 106.6(2) . . ?
N1 P2 C13 112.8(2) . . ?
C19 P2 C13 107.9(3) . . ?
N1 P2 S2 114.89(18) . . ?
C19 P2 S2 107.4(3) . . ?
C13 P2 S2 106.86(19) . . ?
P1 S1 Ga1 98.26(7) . . ?
P2 S2 Ga1 98.34(7) . . ?
C6 C1 C2 119.1(5) . . ?
C6 C1 P1 120.8(4) . . ?
C2 C1 P1 119.7(4) . . ?
C3 C2 C1 120.5(5) . . ?
C2 C3 C4 120.2(6) . . ?
C3 C4 C5 119.8(6) . . ?
C6 C5 C4 120.2(6) . . ?
C5 C6 C1 120.1(5) . . ?
C8 C7 C12 120.2(5) . . ?
C8 C7 P1 120.3(4) . . ?
C12 C7 P1 119.5(4) . . ?
C9 C8 C7 119.2(6) . . ?
C10 C9 C8 120.8(6) . . ?
C9 C10 C11 119.9(6) . . ?
C10 C11 C12 120.3(6) . . ?
C11 C12 C7 119.7(6) . . ?
C18 C13 C14 120.1(5) . . ?
C18 C13 P2 123.1(4) . . ?
C14 C13 P2 116.8(4) . . ?
C15 C14 C13 119.7(6) . . ?
C16 C15 C14 119.9(6) . . ?
C17 C16 C15 120.7(6) . . ?
C16 C17 C18 119.7(6) . . ?
C13 C18 C17 119.8(5) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P2 120.6(3) . . ?
C24 C19 P2 119.4(3) . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.1627(16) . ?
Ga1 Cl2 2.1748(16) . ?
Ga1 S1 2.2692(16) . ?
Ga1 S2 2.2763(15) . ?
N1 P2 1.584(5) . ?
N1 P1 1.590(5) . ?
P1 C7 1.797(5) . ?
P1 C1 1.800(5) . ?
P1 S1 2.0595(19) . ?
P2 C19 1.789(3) . ?
P2 C13 1.799(5) . ?
P2 S2 2.0466(19) . ?
C1 C6 1.388(8) . ?
C1 C2 1.393(8) . ?
C2 C3 1.376(8) . ?
C3 C4 1.379(9) . ?
C4 C5 1.386(9) . ?
C5 C6 1.385(8) . ?
C7 C8 1.387(8) . ?
C7 C12 1.391(8) . ?
C8 C9 1.386(8) . ?
C9 C10 1.375(9) . ?
C10 C11 1.381(9) . ?
C11 C12 1.383(8) . ?
C13 C18 1.384(8) . ?
C13 C14 1.391(8) . ?
C14 C15 1.384(8) . ?
C15 C16 1.381(9) . ?
C16 C17 1.378(9) . ?
C17 C18 1.392(8) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 N1 P1 C7 -177.7(4) . . . . ?
P2 N1 P1 C1 -59.3(5) . . . . ?
P2 N1 P1 S1 62.0(4) . . . . ?
P1 N1 P2 C19 -179.0(4) . . . . ?
P1 N1 P2 C13 62.7(4) . . . . ?
P1 N1 P2 S2 -60.2(4) . . . . ?
N1 P1 S1 Ga1 5.38(19) . . . . ?
C7 P1 S1 Ga1 -113.1(2) . . . . ?
C1 P1 S1 Ga1 130.96(19) . . . . ?
Cl1 Ga1 S1 P1 75.16(8) . . . . ?
Cl2 Ga1 S1 P1 -164.10(7) . . . . ?
S2 Ga1 S1 P1 -53.35(8) . . . . ?
N1 P2 S2 Ga1 -7.90(19) . . . . ?
C19 P2 S2 Ga1 110.5(2) . . . . ?
C13 P2 S2 Ga1 -133.89(18) . . . . ?
Cl1 Ga1 S2 P2 -72.28(8) . . . . ?
Cl2 Ga1 S2 P2 169.55(7) . . . . ?
S1 Ga1 S2 P2 54.84(8) . . . . ?
N1 P1 C1 C6 -92.4(5) . . . . ?
C7 P1 C1 C6 24.5(5) . . . . ?
S1 P1 C1 C6 141.2(4) . . . . ?
N1 P1 C1 C2 79.8(5) . . . . ?
C7 P1 C1 C2 -163.2(4) . . . . ?
S1 P1 C1 C2 -46.6(5) . . . . ?
C6 C1 C2 C3 1.8(8) . . . . ?
P1 C1 C2 C3 -170.6(4) . . . . ?
C1 C2 C3 C4 -1.6(9) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C4 C5 C6 C1 -1.5(9) . . . . ?
C2 C1 C6 C5 -0.2(9) . . . . ?
P1 C1 C6 C5 172.1(5) . . . . ?
N1 P1 C7 C8 -2.3(5) . . . . ?
C1 P1 C7 C8 -124.2(4) . . . . ?
S1 P1 C7 C8 121.6(4) . . . . ?
N1 P1 C7 C12 178.6(4) . . . . ?
C1 P1 C7 C12 56.8(5) . . . . ?
S1 P1 C7 C12 -57.4(5) . . . . ?
C12 C7 C8 C9 -0.6(8) . . . . ?
P1 C7 C8 C9 -179.6(4) . . . . ?
C7 C8 C9 C10 0.3(9) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C7 0.1(9) . . . . ?
C8 C7 C12 C11 0.4(8) . . . . ?
P1 C7 C12 C11 179.4(4) . . . . ?
N1 P2 C13 C18 -130.1(4) . . . . ?
C19 P2 C13 C18 112.4(5) . . . . ?
S2 P2 C13 C18 -2.9(5) . . . . ?
N1 P2 C13 C14 47.4(5) . . . . ?
C19 P2 C13 C14 -70.2(5) . . . . ?
S2 P2 C13 C14 174.6(4) . . . . ?
C18 C13 C14 C15 0.6(8) . . . . ?
P2 C13 C14 C15 -176.9(5) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C15 C16 C17 C18 0.7(10) . . . . ?
C14 C13 C18 C17 0.5(8) . . . . ?
P2 C13 C18 C17 177.9(4) . . . . ?
C16 C17 C18 C13 -1.2(8) . . . . ?
N1 P2 C19 C20 9.3(5) . . . . ?
C13 P2 C19 C20 130.8(4) . . . . ?
S2 P2 C19 C20 -114.3(4) . . . . ?
N1 P2 C19 C24 -171.6(4) . . . . ?
C13 P2 C19 C24 -50.1(5) . . . . ?
S2 P2 C19 C24 64.7(5) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
P2 C19 C20 C21 179.0(6) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
P2 C19 C24 C23 -179.0(6) . . . . ?
