#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001891.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_7001891
loop_
_publ_author_name
'Cerrada, Elena'
'Moreno, Ana'
'Laguna, Mariano'
_publ_section_title
;
 S,C- and S,S-coupling via dithiolate transfer reactions from tin to
 nickel complexes
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6825
_journal_page_last               6835
_journal_paper_doi               10.1039/b902569c
_journal_year                    2009
_chemical_formula_sum            'C30 H30 Ni S4'
_chemical_formula_weight         577.49
_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(9)
_cell_angle_beta                 94.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.97(17)
_cell_length_b                   11.228(3)
_cell_length_c                   11.940(3)
_cell_measurement_reflns_used    1180
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.17
_cell_measurement_theta_min      20.06
_cell_volume                     1333(2)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'WinGX v1.10.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4832
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_type
'Semi-empirical from equivalents psi-scans correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic block'
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.5137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                2033
_reflns_number_total             2343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902569c.txt
_cod_data_source_block           compound13
_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_cell_volume        1332(23)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001891
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
Ni1 Ni 0.0000 1.0000 0.0000 0.02587(13) Uani 1 2 d S . .
S1 S 0.13981(5) 1.10192(6) 0.10755(4) 0.02692(15) Uani 1 1 d . . .
S2 S -0.01428(6) 0.86707(7) 0.13308(4) 0.03643(17) Uani 1 1 d . . .
C1 C 0.27591(19) 1.0202(2) 0.17512(15) 0.0261(5) Uani 1 1 d . . .
C2 C 0.35632(19) 0.9455(2) 0.11492(15) 0.0276(5) Uani 1 1 d . . .
C3 C 0.4616(2) 0.8865(2) 0.17439(17) 0.0311(5) Uani 1 1 d . . .
H3 H 0.5180 0.8381 0.1357 0.037 Uiso 1 1 calc R . .
C4 C 0.4852(2) 0.8981(2) 0.29126(17) 0.0312(5) Uani 1 1 d . . .
C5 C 0.4012(2) 0.9709(3) 0.34697(16) 0.0332(5) Uani 1 1 d . . .
H5 H 0.4157 0.9780 0.4246 0.040 Uiso 1 1 calc R . .
C6 C 0.2962(2) 1.0339(2) 0.29207(16) 0.0293(5) Uani 1 1 d . . .
C7 C 0.3310(2) 0.9234(3) -0.00987(16) 0.0346(6) Uani 1 1 d . . .
H7A H 0.4019 0.8748 -0.0352 0.052 Uiso 1 1 calc R . .
H7B H 0.3286 0.9981 -0.0491 0.052 Uiso 1 1 calc R . .
H7C H 0.2464 0.8833 -0.0245 0.052 Uiso 1 1 calc R . .
C8 C 0.5995(2) 0.8310(3) 0.35330(19) 0.0417(6) Uani 1 1 d . . .
H8A H 0.6819 0.8741 0.3482 0.063 Uiso 1 1 calc R . .
H8B H 0.6073 0.7535 0.3203 0.063 Uiso 1 1 calc R . .
H8C H 0.5818 0.8226 0.4308 0.063 Uiso 1 1 calc R . .
C9 C 0.2108(2) 1.1143(3) 0.35688(17) 0.0413(6) Uani 1 1 d . . .
H9A H 0.2299 1.1005 0.4359 0.062 Uiso 1 1 calc R . .
H9B H 0.1175 1.0981 0.3365 0.062 Uiso 1 1 calc R . .
H9C H 0.2301 1.1958 0.3399 0.062 Uiso 1 1 calc R . .
C10 C -0.1509(2) 0.7760(2) 0.08561(17) 0.0312(5) Uani 1 1 d . . .
C11 C -0.2178(2) 0.7955(2) -0.02057(17) 0.0293(5) Uani 1 1 d . . .
C12 C -0.3282(2) 0.7295(3) -0.05887(19) 0.0354(5) Uani 1 1 d . . .
H12 H -0.3705 0.7434 -0.1298 0.042 Uiso 1 1 calc R . .
C13 C -0.3754(2) 0.6421(3) 0.0095(2) 0.0424(6) Uani 1 1 d . . .
H13 H -0.4518 0.5987 -0.0143 0.051 Uiso 1 1 calc R . .
C14 C -0.3088(2) 0.6192(3) 0.1139(2) 0.0436(6) Uani 1 1 d . . .
H14 H -0.3402 0.5595 0.1591 0.052 Uiso 1 1 calc R . .
C15 C -0.1974(2) 0.6836(3) 0.15074(19) 0.0388(6) Uani 1 1 d . . .
H15 H -0.1522 0.6657 0.2198 0.047 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
S1 Ni1 S1 180.0 . 3_575 ?
S1 Ni1 S2 89.71(12) . 3_575 ?
S1 Ni1 S2 90.29(12) 3_575 3_575 ?
S1 Ni1 S2 90.29(12) . . ?
S1 Ni1 S2 89.71(12) 3_575 . ?
S2 Ni1 S2 180.000(18) 3_575 . ?
C11 S1 C1 104.3(9) 3_575 . ?
C11 S1 Ni1 106.8(4) 3_575 . ?
C1 S1 Ni1 115.6(6) . . ?
C10 S2 Ni1 104.73(8) . . ?
C2 C1 C6 122.3(4) . . ?
C2 C1 S1 121.6(5) . . ?
C6 C1 S1 116.1(2) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C7 119.2(2) . . ?
C1 C2 C7 123.1(5) . . ?
C2 C3 C4 121.7(3) . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 C8 121.5(5) . . ?
C3 C4 C8 120.2(2) . . ?
C4 C5 C6 122.7(5) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C9 120.2(5) . . ?
C1 C6 C9 122.5(4) . . ?
C15 C10 C11 117.7(6) . . ?
C15 C10 S2 122.3(3) . . ?
C11 C10 S2 120.1(4) . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 S1 122.1(4) . 3_575 ?
C10 C11 S1 115.6(7) . 3_575 ?
C11 C12 C13 119.1(3) . . ?
C12 C13 C14 120.0(6) . . ?
C15 C14 C13 120.6(4) . . ?
C14 C15 C10 120.6(3) . . ?
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
Ni1 S1 2.150(15) . ?
Ni1 S1 2.150(15) 3_575 ?
Ni1 S2 2.1927(19) 3_575 ?
Ni1 S2 2.1927(19) . ?
S1 C11 1.770(7) 3_575 ?
S1 C1 1.778(17) . ?
S2 C10 1.761(18) . ?
C1 C2 1.397(9) . ?
C1 C6 1.404(3) . ?
C2 C3 1.388(13) . ?
C2 C7 1.512(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.377(10) . ?
C4 C8 1.511(15) . ?
C5 C6 1.386(14) . ?
C6 C9 1.496(10) . ?
C10 C15 1.397(5) . ?
C10 C11 1.403(6) . ?
C11 C12 1.375(15) . ?
C11 S1 1.770(7) 3_575 ?
C12 C13 1.382(5) . ?
C13 C14 1.389(6) . ?
C14 C15 1.369(16) . ?
