#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:08:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000067.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_7000067
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            'C16 H20 Cl2 Ga N O3 P2 S'
_chemical_formula_weight         508.95
_chemical_name_common            'Compound 4'
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                76.044(2)
_cell_angle_beta                 73.046(2)
_cell_angle_gamma                62.095(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3056(10)
_cell_length_b                   9.6427(10)
_cell_length_c                   14.6899(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1105.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12474
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.740
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          10.129
_refine_ls_shift/su_mean         0.125
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                3175
_reflns_number_total             4785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412874e.txt
_cod_data_source_block           gakm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7000067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.88805(6) 0.64092(5) 0.25692(3) 0.0588(2) Uani 1 1 d . . .
Cl1 Cl 0.62541(18) 0.7776(2) 0.30310(13) 0.1008(5) Uani 1 1 d . . .
Cl2 Cl 1.02207(19) 0.78349(16) 0.22187(12) 0.0865(4) Uani 1 1 d . . .
N1 N 0.9282(6) 0.2665(4) 0.3096(3) 0.0694(11) Uani 1 1 d . . .
P1 P 0.92177(14) 0.31179(12) 0.20052(7) 0.0528(3) Uani 1 1 d . . .
S1 S 0.95882(18) 0.50871(13) 0.13183(8) 0.0675(4) Uani 1 1 d . . .
P2 P 0.95793(17) 0.33015(14) 0.38633(8) 0.0616(3) Uani 1 1 d . . .
O3 O 0.9613(5) 0.4899(4) 0.3599(2) 0.0762(9) Uani 1 1 d . . .
C1 C 1.0833(5) 0.1547(5) 0.1339(3) 0.0536(9) Uani 1 1 d . . .
C2 C 1.2224(6) 0.0523(6) 0.1701(4) 0.0698(12) Uani 1 1 d . . .
H2 H 1.2296 0.0601 0.2303 0.084 Uiso 1 1 calc R . .
C3 C 1.3539(7) -0.0644(7) 0.1157(5) 0.0853(16) Uani 1 1 d . . .
H3 H 1.4498 -0.1329 0.1389 0.102 Uiso 1 1 calc R . .
C4 C 1.3390(7) -0.0756(6) 0.0287(4) 0.0777(14) Uani 1 1 d . . .
H4 H 1.4246 -0.1542 -0.0069 0.093 Uiso 1 1 calc R . .
C5 C 1.2010(7) 0.0259(6) -0.0074(4) 0.0740(13) Uani 1 1 d . . .
H5 H 1.1948 0.0176 -0.0678 0.089 Uiso 1 1 calc R . .
C6 C 1.0694(6) 0.1419(5) 0.0455(3) 0.0606(11) Uani 1 1 d . . .
H6 H 0.9740 0.2095 0.0218 0.073 Uiso 1 1 calc R . .
C7 C 0.7258(5) 0.3346(5) 0.1855(3) 0.0545(10) Uani 1 1 d . . .
C8 C 0.6199(7) 0.4657(6) 0.1383(4) 0.0805(14) Uani 1 1 d . . .
H8 H 0.6487 0.5491 0.1103 0.097 Uiso 1 1 calc R . .
C9 C 0.4710(7) 0.4754(8) 0.1321(5) 0.0935(17) Uani 1 1 d . . .
H9 H 0.3990 0.5656 0.1003 0.112 Uiso 1 1 calc R . .
C10 C 0.4294(7) 0.3553(8) 0.1718(5) 0.0930(18) Uani 1 1 d . . .
H10 H 0.3275 0.3641 0.1678 0.112 Uiso 1 1 calc R . .
C11 C 0.5308(7) 0.2231(7) 0.2171(4) 0.0832(15) Uani 1 1 d . . .
H11 H 0.5005 0.1404 0.2436 0.100 Uiso 1 1 calc R . .
C12 C 0.6819(6) 0.2111(6) 0.2238(4) 0.0719(13) Uani 1 1 d . . .
H12 H 0.7541 0.1192 0.2544 0.086 Uiso 1 1 calc R . .
O1 O 1.1290(7) 0.2190(6) 0.4129(4) 0.1258(12) Uani 1.000(3) 1 d D . .
O2 O 0.8217(9) 0.3307(7) 0.4763(3) 0.148(3) Uani 1.000(18) 1 d D . .
C13 C 1.1558(11) 0.0712(10) 0.4625(6) 0.1258(15) Uani 1 1 d D . .
H13A H 1.1896 -0.0023 0.4172 2.0(19) Uiso 1 1 calc R . .
H13B H 1.0520 0.0757 0.5045 2.400 Uiso 1 1 calc R . .
C14 C 1.2797(10) 0.0122(9) 0.5190(6) 0.1258(15) Uani 1 1 d D . .
H14A H 1.3734 0.0321 0.4820 0.189 Uiso 1 1 calc R . .
H14B H 1.3149 -0.0995 0.5371 0.189 Uiso 1 1 calc R . .
H14C H 1.2338 0.0646 0.5755 0.189 Uiso 1 1 calc R . .
C15 C 0.7713(18) 0.4123(17) 0.5500(8) 0.226(7) Uani 1 1 d D . .
H15A H 0.8468 0.3451 0.5927 0.271 Uiso 1 1 calc R . .
H15B H 0.7992 0.5012 0.5237 0.271 Uiso 1 1 calc R . .
C16 C 0.6317(17) 0.470(2) 0.6047(10) 0.255(9) Uani 1 1 d D . .
H16A H 0.5570 0.5601 0.5705 0.383 Uiso 1 1 calc R . .
H16B H 0.6426 0.5008 0.6587 0.383 Uiso 1 1 calc R . .
H16C H 0.5885 0.3915 0.6267 0.383 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'
O O 0.0106 0.0060 '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'
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'
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
O3 Ga1 Cl2 107.62(11) . . ?
O3 Ga1 Cl1 106.99(13) . . ?
Cl2 Ga1 Cl1 111.82(7) . . ?
O3 Ga1 S1 106.95(11) . . ?
Cl2 Ga1 S1 108.39(6) . . ?
Cl1 Ga1 S1 114.72(6) . . ?
P2 N1 P1 137.3(3) . . ?
N1 P1 C1 110.0(2) . . ?
N1 P1 C7 109.2(2) . . ?
C1 P1 C7 107.16(19) . . ?
N1 P1 S1 116.92(15) . . ?
C1 P1 S1 104.07(14) . . ?
C7 P1 S1 109.08(15) . . ?
P1 S1 Ga1 100.83(6) . . ?
O3 P2 O2 110.5(3) . . ?
O3 P2 N1 117.15(19) . . ?
O2 P2 N1 106.2(3) . . ?
O3 P2 O1 103.7(2) . . ?
O2 P2 O1 108.1(4) . . ?
N1 P2 O1 111.0(3) . . ?
P2 O3 Ga1 127.24(19) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 P1 119.4(3) . . ?
C6 C1 P1 119.9(3) . . ?
C1 C2 C3 119.7(5) . . ?
C4 C3 C2 119.0(5) . . ?
C5 C4 C3 121.3(5) . . ?
C4 C5 C6 120.4(5) . . ?
C1 C6 C5 118.8(5) . . ?
C8 C7 C12 118.4(5) . . ?
C8 C7 P1 124.0(4) . . ?
C12 C7 P1 117.6(4) . . ?
C7 C8 C9 120.4(5) . . ?
C10 C9 C8 120.1(5) . . ?
C11 C10 C9 121.6(5) . . ?
C10 C11 C12 119.1(5) . . ?
C7 C12 C11 120.4(5) . . ?
C13 O1 P2 120.0(5) . . ?
C15 O2 P2 126.8(7) . . ?
O1 C13 C14 113.5(7) . . ?
C16 C15 O2 130.6(13) . . ?
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 O3 1.867(3) . ?
Ga1 Cl2 2.1446(14) . ?
Ga1 Cl1 2.1494(15) . ?
Ga1 S1 2.2525(12) . ?
N1 P2 1.549(4) . ?
N1 P1 1.567(4) . ?
P1 C1 1.799(4) . ?
P1 C7 1.805(5) . ?
P1 S1 2.0563(15) . ?
P2 O3 1.508(3) . ?
P2 O2 1.541(5) . ?
P2 O1 1.549(5) . ?
C1 C2 1.373(6) . ?
C1 C6 1.382(6) . ?
C2 C3 1.406(7) . ?
C3 C4 1.360(8) . ?
C4 C5 1.364(8) . ?
C5 C6 1.392(6) . ?
C7 C8 1.363(7) . ?
C7 C12 1.378(6) . ?
C8 C9 1.373(8) . ?
C9 C10 1.339(9) . ?
C10 C11 1.338(8) . ?
C11 C12 1.387(7) . ?
O1 C13 1.378(8) . ?
O2 C15 1.335(10) . ?
C13 C14 1.434(8) . ?
C15 C16 1.254(12) . ?
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 C1 117.6(4) . . . . ?
P2 N1 P1 C7 -125.1(4) . . . . ?
P2 N1 P1 S1 -0.7(5) . . . . ?
N1 P1 S1 Ga1 -23.2(2) . . . . ?
C1 P1 S1 Ga1 -144.64(16) . . . . ?
C7 P1 S1 Ga1 101.25(14) . . . . ?
O3 Ga1 S1 P1 36.54(14) . . . . ?
Cl2 Ga1 S1 P1 152.31(7) . . . . ?
Cl1 Ga1 S1 P1 -81.93(9) . . . . ?
P1 N1 P2 O3 10.3(6) . . . . ?
P1 N1 P2 O2 134.2(5) . . . . ?
P1 N1 P2 O1 -108.5(5) . . . . ?
O2 P2 O3 Ga1 -107.0(4) . . . . ?
N1 P2 O3 Ga1 14.7(4) . . . . ?
O1 P2 O3 Ga1 137.4(3) . . . . ?
Cl2 Ga1 O3 P2 -154.6(3) . . . . ?
Cl1 Ga1 O3 P2 85.0(3) . . . . ?
S1 Ga1 O3 P2 -38.3(3) . . . . ?
N1 P1 C1 C2 -24.4(4) . . . . ?
C7 P1 C1 C2 -142.9(4) . . . . ?
S1 P1 C1 C2 101.6(4) . . . . ?
N1 P1 C1 C6 158.2(3) . . . . ?
C7 P1 C1 C6 39.6(4) . . . . ?
S1 P1 C1 C6 -75.9(3) . . . . ?
C6 C1 C2 C3 1.6(7) . . . . ?
P1 C1 C2 C3 -175.9(4) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C2 C1 C6 C5 -1.7(7) . . . . ?
P1 C1 C6 C5 175.8(3) . . . . ?
C4 C5 C6 C1 1.7(7) . . . . ?
N1 P1 C7 C8 126.8(4) . . . . ?
C1 P1 C7 C8 -114.1(4) . . . . ?
S1 P1 C7 C8 -2.0(4) . . . . ?
N1 P1 C7 C12 -53.5(4) . . . . ?
C1 P1 C7 C12 65.6(4) . . . . ?
S1 P1 C7 C12 177.7(3) . . . . ?
C12 C7 C8 C9 2.0(8) . . . . ?
P1 C7 C8 C9 -178.3(4) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
C8 C7 C12 C11 -2.1(7) . . . . ?
P1 C7 C12 C11 178.2(4) . . . . ?
C10 C11 C12 C7 0.8(8) . . . . ?
O3 P2 O1 C13 164.3(6) . . . . ?
O2 P2 O1 C13 47.1(7) . . . . ?
N1 P2 O1 C13 -69.0(6) . . . . ?
O3 P2 O2 C15 -33.1(11) . . . . ?
N1 P2 O2 C15 -161.1(10) . . . . ?
O1 P2 O2 C15 79.7(11) . . . . ?
P2 O1 C13 C14 -153.0(7) . . . . ?
P2 O2 C15 C16 149.0(15) . . . . ?
