#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:31:11 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347468.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_4347468
loop_
_publ_author_name
'Kishore, Pilli V. V. N.'
'Liao, Jian-Hong'
'Hou, Hsing-Nan'
'Lin, Yan-Ru'
'Liu, C. W.'
_publ_section_title
;
 Ferrocene-Functionalized Cu(I)/Ag(I) Dithiocarbamate Clusters.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3663
_journal_page_last               3673
_journal_paper_doi               10.1021/acs.inorgchem.6b00201
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C62 H58 Ag2 Fe2 N2 P2 S4'
_chemical_formula_weight         1348.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.7200(10)
_cell_angle_beta                 104.8110(10)
_cell_angle_gamma                98.5690(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1901(4)
_cell_length_b                   11.0874(4)
_cell_length_c                   13.3699(6)
_cell_measurement_reflns_used    7729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.26
_cell_volume                     1409.83(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+0.7782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4402
_reflns_number_total             4959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00201_si_002.cif
_cod_data_source_block           4
_cod_database_code               4347468
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.803
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.65871(2) -0.00069(2) 0.52773(2) 0.04926(7) Uani 1 1 d . .
C1 C 0.9925(2) -0.0043(2) 0.69661(17) 0.0370(5) Uani 1 1 d . .
C2 C 1.1319(2) 0.0428(2) 0.7150(2) 0.0518(6) Uani 1 1 d . .
H2 H 1.1631 0.1279 0.7220 0.062 Uiso 1 1 calc R U
C3 C 1.2254(3) -0.0363(3) 0.7232(2) 0.0628(7) Uani 1 1 d . .
H3 H 1.3189 -0.0043 0.7342 0.075 Uiso 1 1 calc R U
C4 C 1.1816(3) -0.1606(3) 0.7154(2) 0.0597(7) Uani 1 1 d . .
H4 H 1.2454 -0.2127 0.7223 0.072 Uiso 1 1 calc R U
C5 C 1.0438(3) -0.2093(3) 0.6973(2) 0.0601(7) Uani 1 1 d . .
H5 H 1.0141 -0.2941 0.6924 0.072 Uiso 1 1 calc R U
C6 C 0.9486(3) -0.1312(2) 0.6862(2) 0.0497(6) Uani 1 1 d . .
H6 H 0.8548 -0.1645 0.6717 0.060 Uiso 1 1 calc R U
C7 C 0.9551(2) 0.2411(2) 0.67921(17) 0.0359(5) Uani 1 1 d . .
C8 C 0.9943(3) 0.2514(2) 0.5885(2) 0.0532(6) Uani 1 1 d . .
H8 H 0.9666 0.1841 0.5307 0.064 Uiso 1 1 calc R U
C9 C 1.0742(3) 0.3612(3) 0.5835(2) 0.0620(7) Uani 1 1 d . .
H9 H 1.1017 0.3668 0.5230 0.074 Uiso 1 1 calc R U
C10 C 1.1132(3) 0.4618(2) 0.6674(2) 0.0562(7) Uani 1 1 d . .
H10 H 1.1683 0.5351 0.6643 0.067 Uiso 1 1 calc R U
C11 C 1.0711(3) 0.4541(2) 0.7557(2) 0.0551(6) Uani 1 1 d . .
H11 H 1.0951 0.5233 0.8116 0.066 Uiso 1 1 calc R U
C12 C 0.9928(3) 0.3440(2) 0.76269(19) 0.0468(6) Uani 1 1 d . .
H12 H 0.9655 0.3393 0.8235 0.056 Uiso 1 1 calc R U
C13 C 0.8148(2) 0.10731(19) 0.80444(17) 0.0364(5) Uani 1 1 d . .
C14 C 0.6802(3) 0.1165(2) 0.8024(2) 0.0463(6) Uani 1 1 d . .
H14 H 0.6155 0.1139 0.7384 0.056 Uiso 1 1 calc R U
C15 C 0.6412(3) 0.1295(2) 0.8945(2) 0.0599(7) Uani 1 1 d . .
H15 H 0.5507 0.1362 0.8923 0.072 Uiso 1 1 calc R U
C16 C 0.7351(4) 0.1326(3) 0.9891(2) 0.0634(8) Uani 1 1 d . .
H16 H 0.7084 0.1412 1.0511 0.076 Uiso 1 1 calc R U
C17 C 0.8679(4) 0.1230(3) 0.9923(2) 0.0658(8) Uani 1 1 d . .
H17 H 0.9318 0.1257 1.0567 0.079 Uiso 1 1 calc R U
C18 C 0.9082(3) 0.1094(3) 0.9004(2) 0.0524(6) Uani 1 1 d . .
H18 H 0.9986 0.1016 0.9032 0.063 Uiso 1 1 calc R U
C19 C 0.5207(2) 0.2679(2) 0.53919(16) 0.0370(5) Uani 1 1 d . .
C20 C 0.7111(3) 0.4284(3) 0.5340(2) 0.0577(7) Uani 1 1 d . .
H20A H 0.7483 0.5151 0.5663 0.087 Uiso 1 1 calc R U
H20B H 0.7812 0.3806 0.5532 0.087 Uiso 1 1 calc R U
H20C H 0.6815 0.4181 0.4584 0.087 Uiso 1 1 calc R U
C21 C 0.5657(3) 0.4792(2) 0.65075(19) 0.0449(5) Uani 1 1 d . .
H21A H 0.4737 0.4517 0.6567 0.054 Uiso 1 1 calc R U
H21B H 0.5673 0.5571 0.6268 0.054 Uiso 1 1 calc R U
C22 C 0.6680(2) 0.5020(2) 0.75718(18) 0.0381(5) Uani 1 1 d . .
C23 C 0.7910(3) 0.5952(2) 0.7998(2) 0.0514(6) Uani 1 1 d . .
H23 H 0.8270 0.6560 0.7631 0.062 Uiso 1 1 calc R U
C24 C 0.8532(3) 0.5840(3) 0.9050(2) 0.0644(8) Uani 1 1 d . .
H24 H 0.9392 0.6366 0.9538 0.077 Uiso 1 1 calc R U
C25 C 0.7703(3) 0.4854(3) 0.9270(2) 0.0609(7) Uani 1 1 d . .
H25 H 0.7875 0.4576 0.9942 0.073 Uiso 1 1 calc R U
C26 C 0.6571(3) 0.4345(2) 0.83689(19) 0.0471(6) Uani 1 1 d . .
H26 H 0.5817 0.3650 0.8306 0.057 Uiso 1 1 calc R U
C27 C 0.6083(5) 0.7878(3) 0.8815(4) 0.0945(13) Uani 1 1 d . .
H27 H 0.6416 0.8475 0.8427 0.113 Uiso 1 1 calc R U
C28 C 0.6686(4) 0.7835(3) 0.9865(4) 0.0911(13) Uani 1 1 d . .
H28 H 0.7523 0.8393 1.0355 0.109 Uiso 1 1 calc R U
C29 C 0.5866(6) 0.6871(5) 1.0087(4) 0.0986(14) Uani 1 1 d . .
H29 H 0.6020 0.6618 1.0768 0.118 Uiso 1 1 calc R U
C30 C 0.4799(5) 0.6348(4) 0.9207(6) 0.1104(18) Uani 1 1 d . .
H30 H 0.4045 0.5652 0.9144 0.132 Uiso 1 1 calc R U
C31 C 0.4934(5) 0.6958(5) 0.8436(4) 0.1045(16) Uani 1 1 d . .
H31 H 0.4293 0.6775 0.7720 0.125 Uiso 1 1 calc R U
Fe1 Fe 0.65953(3) 0.61944(3) 0.88839(3) 0.04173(9) Uani 1 1 d . .
N1 N 0.5932(2) 0.38486(18) 0.57083(15) 0.0421(4) Uani 1 1 d . .
P1 P 0.85836(6) 0.08934(5) 0.67945(4) 0.03377(13) Uani 1 1 d . .
S1 S 0.55086(7) 0.16690(6) 0.43690(5) 0.04612(15) Uani 1 1 d . .
S2 S 0.60590(6) -0.21713(6) 0.40578(5) 0.04905(16) Uani 1 1 d . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
P1 Ag1 S2 127.46(2) . .
P1 Ag1 S1 113.06(2) . .
S2 Ag1 S1 114.17(2) . .
P1 Ag1 S1 115.73(2) . 2_656
S2 Ag1 S1 67.416(19) . 2_656
S1 Ag1 S1 109.336(17) . 2_656
P1 Ag1 Ag1 135.589(17) . 2_656
S2 Ag1 Ag1 89.919(16) . 2_656
S1 Ag1 Ag1 57.414(15) . 2_656
S1 Ag1 Ag1 51.922(14) 2_656 2_656
C2 C1 C6 118.8(2) . .
C2 C1 P1 124.31(18) . .
C6 C1 P1 116.83(17) . .
C1 C2 C3 120.2(2) . .
C4 C3 C2 120.5(3) . .
C3 C4 C5 120.3(2) . .
C4 C5 C6 119.7(3) . .
C1 C6 C5 120.5(2) . .
C12 C7 C8 118.9(2) . .
C12 C7 P1 124.68(17) . .
C8 C7 P1 116.45(17) . .
C9 C8 C7 120.4(2) . .
C10 C9 C8 120.3(3) . .
C11 C10 C9 119.8(2) . .
C10 C11 C12 120.7(2) . .
C7 C12 C11 120.0(2) . .
C18 C13 C14 118.5(2) . .
C18 C13 P1 123.41(18) . .
C14 C13 P1 118.06(17) . .
C15 C14 C13 120.5(2) . .
C16 C15 C14 120.3(3) . .
C17 C16 C15 119.8(3) . .
C16 C17 C18 120.5(3) . .
C13 C18 C17 120.3(3) . .
N1 C19 S2 121.14(17) . 2_656
N1 C19 S1 119.37(17) . .
S2 C19 S1 119.44(13) 2_656 .
N1 C21 C22 113.12(19) . .
C23 C22 C26 107.0(2) . .
C23 C22 C21 127.7(2) . .
C26 C22 C21 125.3(2) . .
C23 C22 Fe1 69.11(13) . .
C26 C22 Fe1 70.17(13) . .
C21 C22 Fe1 124.54(16) . .
C22 C23 C24 107.8(2) . .
C22 C23 Fe1 69.87(13) . .
C24 C23 Fe1 69.99(15) . .
C25 C24 C23 108.3(2) . .
C25 C24 Fe1 70.69(16) . .
C23 C24 Fe1 68.93(14) . .
C24 C25 C26 108.1(2) . .
C24 C25 Fe1 69.26(16) . .
C26 C25 Fe1 69.67(14) . .
C25 C26 C22 108.8(2) . .
C25 C26 Fe1 70.28(15) . .
C22 C26 Fe1 69.06(13) . .
C31 C27 C28 107.2(4) . .
C31 C27 Fe1 69.71(19) . .
C28 C27 Fe1 70.2(2) . .
C29 C28 C27 106.8(4) . .
C29 C28 Fe1 69.7(2) . .
C27 C28 Fe1 69.61(18) . .
C30 C29 C28 108.2(4) . .
C30 C29 Fe1 70.1(2) . .
C28 C29 Fe1 70.6(2) . .
C31 C30 C29 108.5(4) . .
C31 C30 Fe1 70.2(2) . .
C29 C30 Fe1 70.7(2) . .
C30 C31 C27 109.2(4) . .
C30 C31 Fe1 70.5(2) . .
C27 C31 Fe1 71.0(2) . .
C31 Fe1 C30 39.25(19) . .
C31 Fe1 C29 66.04(18) . .
C30 Fe1 C29 39.25(19) . .
C31 Fe1 C23 122.7(2) . .
C30 Fe1 C23 158.0(2) . .
C29 Fe1 C23 160.2(2) . .
C31 Fe1 C27 39.28(18) . .
C30 Fe1 C27 66.23(17) . .
C29 Fe1 C27 66.79(16) . .
C23 Fe1 C27 107.70(14) . .
C31 Fe1 C28 66.47(16) . .
C30 Fe1 C28 66.37(16) . .
C29 Fe1 C28 39.76(17) . .
C23 Fe1 C28 123.71(15) . .
C27 Fe1 C28 40.22(17) . .
C31 Fe1 C22 106.64(14) . .
C30 Fe1 C22 122.31(18) . .
C29 Fe1 C22 158.46(19) . .
C23 Fe1 C22 41.02(9) . .
C27 Fe1 C22 121.39(15) . .
C28 Fe1 C22 158.26(17) . .
C31 Fe1 C24 159.8(2) . .
C30 Fe1 C24 159.7(2) . .
C29 Fe1 C24 125.10(18) . .
C23 Fe1 C24 41.07(11) . .
C27 Fe1 C24 125.08(17) . .
C28 Fe1 C24 110.10(13) . .
C22 Fe1 C24 68.80(10) . .
C31 Fe1 C26 122.58(16) . .
C30 Fe1 C26 108.60(14) . .
C29 Fe1 C26 124.38(16) . .
C23 Fe1 C26 68.29(10) . .
C27 Fe1 C26 157.21(18) . .
C28 Fe1 C26 160.46(17) . .
C22 Fe1 C26 40.77(9) . .
C24 Fe1 C26 67.59(12) . .
C31 Fe1 C25 158.3(2) . .
C30 Fe1 C25 124.2(2) . .
C29 Fe1 C25 110.38(14) . .
C23 Fe1 C25 68.32(12) . .
C27 Fe1 C25 161.33(19) . .
C28 Fe1 C25 125.65(16) . .
C22 Fe1 C25 68.42(10) . .
C24 Fe1 C25 40.05(12) . .
C26 Fe1 C25 40.05(11) . .
C19 N1 C20 122.9(2) . .
C19 N1 C21 122.67(19) . .
C20 N1 C21 114.4(2) . .
C7 P1 C13 106.14(10) . .
C7 P1 C1 102.37(10) . .
C13 P1 C1 104.12(10) . .
C7 P1 Ag1 116.10(7) . .
C13 P1 Ag1 112.70(7) . .
C1 P1 Ag1 114.16(7) . .
C19 S1 Ag1 104.22(7) . .
C19 S1 Ag1 82.53(8) . 2_656
Ag1 S1 Ag1 70.664(17) . 2_656
C19 S2 Ag1 90.59(8) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.4190(6) .
Ag1 S2 2.5597(6) .
Ag1 S1 2.6121(7) .
Ag1 S1 2.7960(7) 2_656
Ag1 Ag1 3.1312(4) 2_656
C1 C2 1.382(3) .
C1 C6 1.383(3) .
C1 P1 1.828(2) .
C2 C3 1.384(4) .
C3 C4 1.362(4) .
C4 C5 1.370(4) .
C5 C6 1.390(4) .
C7 C12 1.384(3) .
C7 C8 1.387(3) .
C7 P1 1.820(2) .
C8 C9 1.381(4) .
C9 C10 1.371(4) .
C10 C11 1.366(4) .
C11 C12 1.386(3) .
C13 C18 1.383(3) .
C13 C14 1.384(3) .
C13 P1 1.823(2) .
C14 C15 1.379(4) .
C15 C16 1.369(4) .
C16 C17 1.363(4) .
C17 C18 1.384(4) .
C19 N1 1.333(3) .
C19 S2 1.712(2) 2_656
C19 S1 1.737(2) .
C20 N1 1.459(3) .
C21 N1 1.475(3) .
C21 C22 1.489(3) .
C22 C23 1.419(3) .
C22 C26 1.419(3) .
C22 Fe1 2.030(2) .
C23 C24 1.422(4) .
C23 Fe1 2.020(2) .
C24 C25 1.399(4) .
C24 Fe1 2.034(3) .
C25 C26 1.403(4) .
C25 Fe1 2.052(3) .
C26 Fe1 2.044(2) .
C27 C31 1.354(6) .
C27 C28 1.393(6) .
C27 Fe1 2.022(3) .
C28 C29 1.376(6) .
C28 Fe1 2.029(3) .
C29 C30 1.353(6) .
C29 Fe1 2.018(3) .
C30 C31 1.349(6) .
C30 Fe1 2.010(3) .
C31 Fe1 2.006(3) .
S1 Ag1 2.7960(7) 2_656
S2 C19 1.712(2) 2_656
