#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:41:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179389 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/86/4328635.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_4328635
loop_
_publ_author_name
'Rathinasabapathi Prabhakaran'
'Palaniappan Kalaivani'
'Somanur V. Renukadevi'
'Rui Huang'
'Kittusamy Senthilkumar'
'Ramasamy Karvembu'
'Karuppannan Natarajan'
_publ_section_title
;
 Copper Ion Mediated Selective Cleavage of C-S Bond in
 Ferrocenylthiosemicarbazone Forming Mixed Geometrical
 [(PPh3)Cu(μ-S)2Cu(PPh3)2] Having Cu2S2Core: Toward a New Avenue in
 Copper-Sulfur Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3525
_journal_page_last               3532
_journal_paper_doi               10.1021/ic2022616
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H30 Cl2 Cu2 P2'
_chemical_formula_weight         722.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.428(4)
_cell_length_b                   20.418(4)
_cell_length_c                   18.156(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6461(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69797
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.606
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6492
_reflns_number_total             7909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022616_si_001.cif
_cod_data_source_block           new
_cod_database_code               4328635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Cu1 Cu 0.592679(12) 0.063152(11) 0.218966(13) 0.02805(7) Uani 1 1 d .
Cl1 Cl 0.46746(2) 0.053094(19) 0.16193(2) 0.02186(9) Uani 1 1 d .
P1 P 0.70449(2) 0.02085(2) 0.18914(2) 0.02109(9) Uani 1 1 d .
C1 C 0.72455(10) -0.06372(8) 0.21590(9) 0.0242(3) Uani 1 1 d .
Cu2 Cu 0.451380(13) 0.171877(11) 0.169953(11) 0.02835(7) Uani 1 1 d .
Cl2 Cl 0.58969(2) 0.184633(19) 0.20698(2) 0.02257(9) Uani 1 1 d .
P2 P 0.41735(2) 0.22548(2) 0.07008(2) 0.02118(9) Uani 1 1 d .
C2 C 0.69509(10) -0.08635(9) 0.28304(9) 0.0275(3) Uani 1 1 d .
H2A H 0.6619 -0.0601 0.3102 0.033 Uiso 1 1 calc R
C3 C 0.71553(12) -0.14825(10) 0.30922(11) 0.0363(4) Uani 1 1 d .
H3A H 0.6962 -0.1630 0.3540 0.044 Uiso 1 1 calc R
C4 C 0.76461(12) -0.18796(9) 0.26877(11) 0.0370(4) Uani 1 1 d .
H4A H 0.7791 -0.2287 0.2870 0.044 Uiso 1 1 calc R
C5 C 0.79213(12) -0.16665(9) 0.20087(12) 0.0381(4) Uani 1 1 d .
H5A H 0.8238 -0.1937 0.1731 0.046 Uiso 1 1 calc R
C6 C 0.77218(12) -0.10486(9) 0.17456(10) 0.0343(4) Uani 1 1 d .
H6A H 0.7907 -0.0908 0.1292 0.041 Uiso 1 1 calc R
C7 C 0.78737(10) 0.06498(8) 0.22712(9) 0.0258(3) Uani 1 1 d .
C8 C 0.84831(10) 0.03325(10) 0.26268(10) 0.0350(4) Uani 1 1 d .
H8A H 0.8485 -0.0122 0.2664 0.042 Uiso 1 1 calc R
C9 C 0.90853(12) 0.06943(13) 0.29245(13) 0.0461(5) Uani 1 1 d .
H9A H 0.9484 0.0480 0.3165 0.055 Uiso 1 1 calc R
C10 C 0.90958(12) 0.13640(14) 0.28664(14) 0.0507(6) Uani 1 1 d .
H10A H 0.9498 0.1602 0.3070 0.061 Uiso 1 1 calc R
C11 C 0.85035(12) 0.16861(11) 0.25026(16) 0.0515(6) Uani 1 1 d .
H11A H 0.8516 0.2139 0.2454 0.062 Uiso 1 1 calc R
C12 C 0.78902(11) 0.13313(10) 0.22102(13) 0.0390(5) Uani 1 1 d .
H12A H 0.7491 0.1550 0.1974 0.047 Uiso 1 1 calc R
C13 C 0.72377(9) 0.01804(8) 0.09030(9) 0.0234(3) Uani 1 1 d .
C14 C 0.79328(10) 0.03721(9) 0.05853(10) 0.0286(3) Uani 1 1 d .
H14A H 0.8310 0.0568 0.0873 0.034 Uiso 1 1 calc R
C15 C 0.80595(12) 0.02683(10) -0.01686(11) 0.0377(4) Uani 1 1 d .
H15A H 0.8518 0.0401 -0.0383 0.045 Uiso 1 1 calc R
C16 C 0.75048(14) -0.00299(10) -0.05907(10) 0.0414(5) Uani 1 1 d .
H16A H 0.7597 -0.0110 -0.1087 0.050 Uiso 1 1 calc R
C17 C 0.68073(13) -0.02122(11) -0.02814(11) 0.0415(5) Uani 1 1 d .
H17A H 0.6433 -0.0408 -0.0572 0.050 Uiso 1 1 calc R
C18 C 0.66698(11) -0.01018(9) 0.04626(10) 0.0324(4) Uani 1 1 d .
H18A H 0.6199 -0.0216 0.0667 0.039 Uiso 1 1 calc R
C19 C 0.45966(9) 0.30789(8) 0.06811(10) 0.0247(3) Uani 1 1 d .
C20 C 0.47138(12) 0.33865(10) 0.13540(11) 0.0379(4) Uani 1 1 d .
H20A H 0.4568 0.3179 0.1788 0.045 Uiso 1 1 calc R
C21 C 0.50503(16) 0.40075(11) 0.13809(14) 0.0519(6) Uani 1 1 d .
H21A H 0.5123 0.4213 0.1833 0.062 Uiso 1 1 calc R
C22 C 0.52752(13) 0.43175(10) 0.07399(15) 0.0470(5) Uani 1 1 d .
H22A H 0.5500 0.4730 0.0761 0.056 Uiso 1 1 calc R
C23 C 0.51648(12) 0.40135(10) 0.00676(14) 0.0444(5) Uani 1 1 d .
H23A H 0.5317 0.4221 -0.0364 0.053 Uiso 1 1 calc R
C24 C 0.48256(11) 0.33965(9) 0.00355(11) 0.0350(4) Uani 1 1 d .
H24A H 0.4751 0.3195 -0.0418 0.042 Uiso 1 1 calc R
C25 C 0.31585(9) 0.23891(8) 0.04946(9) 0.0232(3) Uani 1 1 d .
C26 C 0.26540(11) 0.18837(9) 0.06717(12) 0.0353(4) Uani 1 1 d .
H26A H 0.2823 0.1531 0.0952 0.042 Uiso 1 1 calc R
C27 C 0.18979(12) 0.19058(11) 0.04298(15) 0.0479(5) Uani 1 1 d .
H27A H 0.1564 0.1564 0.0540 0.058 Uiso 1 1 calc R
C28 C 0.16372(11) 0.24450(11) 0.00186(13) 0.0444(5) Uani 1 1 d .
H28A H 0.1136 0.2455 -0.0156 0.053 Uiso 1 1 calc R
C29 C 0.21269(11) 0.29580(10) -0.01238(11) 0.0373(4) Uani 1 1 d .
H29A H 0.1950 0.3324 -0.0377 0.045 Uiso 1 1 calc R
C30 C 0.28871(10) 0.29314(9) 0.01097(10) 0.0294(4) Uani 1 1 d .
H30A H 0.3216 0.3278 0.0008 0.035 Uiso 1 1 calc R
C31 C 0.44964(9) 0.18610(8) -0.01549(9) 0.0242(3) Uani 1 1 d .
C32 C 0.51070(10) 0.14203(8) -0.01107(9) 0.0266(3) Uani 1 1 d .
H32A H 0.5342 0.1341 0.0340 0.032 Uiso 1 1 calc R
C33 C 0.53652(11) 0.10985(10) -0.07434(11) 0.0348(4) Uani 1 1 d .
H33A H 0.5772 0.0805 -0.0712 0.042 Uiso 1 1 calc R
C34 C 0.50196(12) 0.12140(9) -0.14155(10) 0.0357(4) Uani 1 1 d .
H34A H 0.5196 0.1001 -0.1835 0.043 Uiso 1 1 calc R
C35 C 0.44114(13) 0.16459(11) -0.14649(11) 0.0392(5) Uani 1 1 d .
H35A H 0.4178 0.1721 -0.1918 0.047 Uiso 1 1 calc R
C36 C 0.41456(11) 0.19690(10) -0.08377(10) 0.0355(4) Uani 1 1 d .
H36A H 0.3734 0.2257 -0.0873 0.043 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
P1 Cu1 Cl1 124.914(17) . 3_655
P1 Cu1 Cl1 131.24(2) . .
Cl1 Cu1 Cl1 89.120(19) 3_655 .
P1 Cu1 Cl2 112.840(17) . .
Cl1 Cu1 Cl2 98.861(15) 3_655 .
Cl1 Cu1 Cl2 91.617(14) . .
Cu1 Cl1 Cu1 90.056(19) 3_655 .
Cu1 Cl1 Cu2 79.186(14) 3_655 .
Cu1 Cl1 Cu2 89.637(15) . .
C13 P1 C1 101.32(8) . .
C13 P1 C7 103.86(8) . .
C1 P1 C7 102.31(8) . .
C13 P1 Cu1 114.66(5) . .
C1 P1 Cu1 118.37(6) . .
C7 P1 Cu1 114.32(6) . .
C6 C1 C2 119.09(16) . .
C6 C1 P1 122.55(13) . .
C2 C1 P1 118.21(13) . .
P2 Cu2 Cl2 130.07(2) . 3_655
P2 Cu2 Cl1 118.375(18) . .
Cl2 Cu2 Cl1 101.568(15) 3_655 .
P2 Cu2 Cl2 115.281(17) . .
Cl2 Cu2 Cl2 91.499(17) 3_655 .
Cl1 Cu2 Cl2 90.506(15) . .
Cu2 Cl2 Cu1 79.267(14) 3_655 .
Cu2 Cl2 Cu2 87.192(16) 3_655 .
Cu1 Cl2 Cu2 86.576(14) . .
C25 P2 C19 104.29(7) . .
C25 P2 C31 100.88(7) . .
C19 P2 C31 105.15(8) . .
C25 P2 Cu2 120.27(5) . .
C19 P2 Cu2 111.32(6) . .
C31 P2 Cu2 113.37(6) . .
C3 C2 C1 120.07(17) . .
C4 C3 C2 120.37(17) . .
C3 C4 C5 119.86(18) . .
C4 C5 C6 120.03(18) . .
C5 C6 C1 120.52(17) . .
C12 C7 C8 118.79(17) . .
C12 C7 P1 118.38(14) . .
C8 C7 P1 122.83(14) . .
C9 C8 C7 120.3(2) . .
C10 C9 C8 120.6(2) . .
C9 C10 C11 119.9(2) . .
C10 C11 C12 120.2(2) . .
C11 C12 C7 120.2(2) . .
C18 C13 C14 119.57(16) . .
C18 C13 P1 116.42(13) . .
C14 C13 P1 123.78(13) . .
C13 C14 C15 119.79(17) . .
C16 C15 C14 120.00(19) . .
C15 C16 C17 120.53(18) . .
C16 C17 C18 120.00(19) . .
C17 C18 C13 120.06(18) . .
C20 C19 C24 119.08(17) . .
C20 C19 P2 117.13(13) . .
C24 C19 P2 123.76(14) . .
C19 C20 C21 120.17(19) . .
C22 C21 C20 120.3(2) . .
C21 C22 C23 119.90(19) . .
C22 C23 C24 120.13(19) . .
C23 C24 C19 120.38(19) . .
C30 C25 C26 119.37(16) . .
C30 C25 P2 123.41(13) . .
C26 C25 P2 116.89(13) . .
C27 C26 C25 120.09(18) . .
C26 C27 C28 119.99(19) . .
C29 C28 C27 119.72(18) . .
C28 C29 C30 120.23(18) . .
C29 C30 C25 120.48(17) . .
C32 C31 C36 119.05(16) . .
C32 C31 P2 117.83(13) . .
C36 C31 P2 123.10(13) . .
C31 C32 C33 120.08(16) . .
C34 C33 C32 120.36(17) . .
C33 C34 C35 120.06(17) . .
C34 C35 C36 120.23(18) . .
C35 C36 C31 120.22(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P1 2.1991(6) .
Cu1 Cl1 2.4118(6) 3_655
Cu1 Cl1 2.4243(6) .
Cu1 Cl2 2.4905(7) .
Cl1 Cu1 2.4118(6) 3_655
Cl1 Cu2 2.4458(7) .
P1 C13 1.8268(17) .
P1 C1 1.8277(17) .
P1 C7 1.8367(18) .
C1 C6 1.399(2) .
C1 C2 1.401(2) .
Cu2 P2 2.1995(5) .
Cu2 Cl2 2.3607(6) 3_655
Cu2 Cl2 2.5160(6) .
Cl2 Cu2 2.3606(6) 3_655
P2 C25 1.8288(16) .
P2 C19 1.8374(17) .
P2 C31 1.8376(17) .
C2 C3 1.396(3) .
C3 C4 1.389(3) .
C4 C5 1.393(3) .
C5 C6 1.393(3) .
C7 C12 1.396(3) .
C7 C8 1.402(3) .
C8 C9 1.392(3) .
C9 C10 1.372(4) .
C10 C11 1.391(4) .
C11 C12 1.396(3) .
C13 C18 1.397(2) .
C13 C14 1.398(2) .
C14 C15 1.403(3) .
C15 C16 1.376(3) .
C16 C17 1.390(3) .
C17 C18 1.390(3) .
C19 C20 1.389(3) .
C19 C24 1.398(3) .
C20 C21 1.398(3) .
C21 C22 1.381(4) .
C22 C23 1.383(4) .
C23 C24 1.393(3) .
C25 C30 1.392(2) .
C25 C26 1.393(2) .
C26 C27 1.390(3) .
C27 C28 1.406(3) .
C28 C29 1.376(3) .
C29 C30 1.392(3) .
C31 C32 1.396(2) .
C31 C36 1.400(2) .
C32 C33 1.398(2) .
C33 C34 1.381(3) .
C34 C35 1.382(3) .
C35 C36 1.395(3) .
