#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:50:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180098 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/44/7054406.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_7054406
loop_
_publ_author_name
'Kumar, Vinod'
'Singh, Vikram'
'Gupta, Ajit N.'
'Manar, Krishna K.'
'Prasad, Lal Bahadur'
'Drew, Michael G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Influence of ligand environment on the structure and properties of
 silver(i) dithiocarbamate cluster-based coordination polymers and dimers
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4478
_journal_paper_doi               10.1039/C4NJ00580E
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C64 H56 Ag2 N4 P2 S4'
_chemical_formula_weight         1287.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.395(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3502(5)
_cell_length_b                   17.4738(10)
_cell_length_c                   17.3742(11)
_cell_measurement_reflns_used    16299
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.19
_cell_volume                     2838.6(3)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16299
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0328P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                6090
_reflns_number_total             7925
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7054259
_cod_data_source_file            c4nj00580e2.cif
_cod_data_source_block           complex-3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.45592(2) 0.079274(13) 0.021103(13) 0.02014(7) Uani 1 1 d .
S11 S 0.73200(7) 0.03286(4) -0.00410(4) 0.01818(15) Uani 1 1 d .
S13 S 0.53944(7) 0.10613(4) -0.11936(4) 0.02048(16) Uani 1 1 d .
P1 P 0.42425(7) 0.16529(4) 0.12834(5) 0.01726(15) Uani 1 1 d .
C12 C 0.7070(3) 0.07593(16) -0.09305(17) 0.0174(6) Uani 1 1 d .
C21 C 0.9667(3) 0.07515(17) -0.11431(18) 0.0209(6) Uani 1 1 d .
H21A H 1.0219 0.0543 -0.1565 0.025 Uiso 1 1 calc R
H21B H 0.9683 0.0382 -0.0726 0.025 Uiso 1 1 calc R
C22 C 1.0348(3) 0.14882(18) -0.08728(18) 0.0213(6) Uani 1 1 d .
C23 C 1.1805(3) 0.16054(19) -0.0984(2) 0.0276(7) Uani 1 1 d .
H23 H 1.2352 0.1237 -0.1232 0.033 Uiso 1 1 calc R
C25 C 1.1622(4) 0.2826(2) -0.0363(2) 0.0383(9) Uani 1 1 d .
H25 H 1.2057 0.3272 -0.0187 0.046 Uiso 1 1 calc R
C24 C 1.2434(3) 0.2276(2) -0.0721(2) 0.0431(11) Uani 0.67(3) 1 d P
H24 H 1.3409 0.2354 -0.0788 0.052 Uiso 0.67(3) 1 calc PR
N26 N 1.0172(3) 0.27247(19) -0.02619(19) 0.0412(9) Uani 0.67(3) 1 d P
N24 N 1.2434(3) 0.2276(2) -0.0721(2) 0.0431(11) Uani 0.33(3) 1 d P
C26 C 1.0172(3) 0.27247(19) -0.02619(19) 0.0412(9) Uani 0.33(3) 1 d P
H26 H 0.9622 0.3101 -0.0028 0.049 Uiso 0.33(3) 1 calc PR
C27 C 0.9562(3) 0.20559(18) -0.05151(19) 0.0249(7) Uani 1 1 d .
H27 H 0.8587 0.1981 -0.0444 0.030 Uiso 1 1 calc R
C31 C 0.8061(3) 0.12502(17) -0.21545(17) 0.0211(6) Uani 1 1 d .
H31A H 0.8637 0.1712 -0.2152 0.025 Uiso 1 1 calc R
H31B H 0.7073 0.1398 -0.2242 0.025 Uiso 1 1 calc R
C32 C 0.8537(3) 0.07411(18) -0.27953(18) 0.0225(6) Uani 1 1 d .
C33 C 0.7884(4) 0.0045(2) -0.2928(2) 0.0348(8) Uani 1 1 d .
H33 H 0.7161 -0.0123 -0.2605 0.042 Uiso 1 1 calc R
C34 C 0.8302(4) -0.0398(2) -0.3538(2) 0.0454(10) Uani 1 1 d .
H34 H 0.7859 -0.0865 -0.3635 0.054 Uiso 1 1 calc R
C35 C 0.9394(4) -0.0142(2) -0.4005(2) 0.0484(10) Uani 1 1 d .
H35 H 0.9679 -0.0444 -0.4417 0.058 Uiso 1 1 calc R
C36 C 1.0046(4) 0.0523(2) -0.3885(2) 0.0379(9) Uani 1 1 d .
H36 H 1.0778 0.0685 -0.4206 0.045 Uiso 1 1 calc R
C37 C 0.9623(3) 0.0958(2) -0.3287(2) 0.0354(8) Uani 1 1 d .
H37 H 1.0081 0.1423 -0.3201 0.042 Uiso 1 1 calc R
C71 C 0.4736(3) 0.26348(18) 0.10672(17) 0.0221(6) Uani 1 1 d .
C72 C 0.3815(4) 0.32524(19) 0.1112(2) 0.0352(8) Uani 1 1 d .
H72 H 0.2895 0.3183 0.1299 0.042 Uiso 1 1 calc R
C73 C 0.4255(5) 0.3975(2) 0.0878(2) 0.0503(11) Uani 1 1 d .
H73 H 0.3615 0.4382 0.0898 0.060 Uiso 1 1 calc R
C74 C 0.5594(5) 0.4095(2) 0.0624(2) 0.0546(12) Uani 1 1 d .
H74 H 0.5885 0.4583 0.0477 0.065 Uiso 1 1 calc R
C75 C 0.6526(4) 0.3489(3) 0.0583(2) 0.0533(12) Uani 1 1 d .
H75 H 0.7452 0.3570 0.0409 0.064 Uiso 1 1 calc R
C76 C 0.6111(3) 0.2762(2) 0.0798(2) 0.0386(9) Uani 1 1 d .
H76 H 0.6753 0.2357 0.0761 0.046 Uiso 1 1 calc R
N14 N 0.8186(2) 0.08713(14) -0.13991(14) 0.0183(5) Uani 1 1 d .
C51 C 0.5328(3) 0.14431(17) 0.21364(17) 0.0194(6) Uani 1 1 d .
C52 C 0.5569(3) 0.19740(18) 0.27225(18) 0.0218(6) Uani 1 1 d .
H52 H 0.5202 0.2467 0.2676 0.026 Uiso 1 1 calc R
C53 C 0.6351(3) 0.17750(19) 0.33752(19) 0.0260(7) Uani 1 1 d .
H53 H 0.6490 0.2130 0.3767 0.031 Uiso 1 1 calc R
C54 C 0.6919(3) 0.1052(2) 0.3441(2) 0.0321(8) Uani 1 1 d .
H54 H 0.7440 0.0919 0.3878 0.039 Uiso 1 1 calc R
C55 C 0.6719(3) 0.0524(2) 0.2860(2) 0.0324(8) Uani 1 1 d .
H55 H 0.7122 0.0039 0.2902 0.039 Uiso 1 1 calc R
C56 C 0.5916(3) 0.07163(18) 0.22099(19) 0.0248(7) Uani 1 1 d .
H56 H 0.5773 0.0356 0.1823 0.030 Uiso 1 1 calc R
C61 C 0.2407(3) 0.16947(16) 0.16278(17) 0.0183(6) Uani 1 1 d .
C62 C 0.2025(3) 0.20166(17) 0.23247(18) 0.0231(7) Uani 1 1 d .
H62 H 0.2723 0.2230 0.2642 0.028 Uiso 1 1 calc R
C63 C 0.0604(3) 0.20216(18) 0.25512(18) 0.0248(7) Uani 1 1 d .
H63 H 0.0353 0.2230 0.3024 0.030 Uiso 1 1 calc R
C64 C -0.0439(3) 0.17154(17) 0.20712(19) 0.0245(7) Uani 1 1 d .
H64 H -0.1393 0.1727 0.2219 0.029 Uiso 1 1 calc R
C65 C -0.0069(3) 0.13965(18) 0.13805(19) 0.0241(7) Uani 1 1 d .
H65 H -0.0772 0.1191 0.1061 0.029 Uiso 1 1 calc R
C66 C 0.1348(3) 0.13793(17) 0.11574(18) 0.0213(6) Uani 1 1 d .
H66 H 0.1595 0.1156 0.0691 0.026 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'
Ag Ag -0.8971 1.1015 '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'
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 S13 130.46(3) . .
P1 Ag1 S11 117.53(2) . 3_655
S13 Ag1 S11 103.38(2) . 3_655
P1 Ag1 S11 115.33(2) . .
S13 Ag1 S11 67.42(2) . .
S11 Ag1 S11 112.823(17) 3_655 .
P1 Ag1 Ag1 143.47(2) . 3_655
S13 Ag1 Ag1 81.50(2) . 3_655
S11 Ag1 Ag1 57.962(17) 3_655 3_655
S11 Ag1 Ag1 54.860(16) . 3_655
C12 S11 Ag1 97.84(9) . 3_655
C12 S11 Ag1 83.83(9) . .
Ag1 S11 Ag1 67.177(17) 3_655 .
C12 S13 Ag1 88.51(10) . .
C61 P1 C71 105.73(13) . .
C61 P1 C51 105.10(13) . .
C71 P1 C51 102.51(13) . .
C61 P1 Ag1 113.53(10) . .
C71 P1 Ag1 113.32(10) . .
C51 P1 Ag1 115.51(10) . .
N14 C12 S13 120.4(2) . .
N14 C12 S11 120.2(2) . .
S13 C12 S11 119.31(16) . .
N14 C21 C22 111.6(2) . .
N14 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
N14 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
C27 C22 C23 118.7(3) . .
C27 C22 C21 121.8(2) . .
C23 C22 C21 119.6(3) . .
C22 C23 C24 119.5(3) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C24 C25 C26 120.9(3) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C24 C23 120.3(3) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C27 C26 C25 118.4(3) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C26 C27 C22 122.3(3) . .
C26 C27 H27 118.9 . .
C22 C27 H27 118.9 . .
N14 C31 C32 111.9(2) . .
N14 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
N14 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C33 C32 C37 117.6(3) . .
C33 C32 C31 121.0(3) . .
C37 C32 C31 121.3(3) . .
C32 C33 C34 120.0(3) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 119.1(4) . .
C35 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
C36 C35 C34 122.1(4) . .
C36 C35 H35 119.0 . .
C34 C35 H35 119.0 . .
C35 C36 C37 118.5(3) . .
C35 C36 H36 120.8 . .
C37 C36 H36 120.8 . .
C36 C37 C32 122.8(3) . .
C36 C37 H37 118.6 . .
C32 C37 H37 118.6 . .
C72 C71 C76 118.2(3) . .
C72 C71 P1 124.5(2) . .
C76 C71 P1 117.3(3) . .
C71 C72 C73 120.5(3) . .
C71 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
C74 C73 C72 121.0(4) . .
C74 C73 H73 119.5 . .
C72 C73 H73 119.5 . .
C73 C74 C75 119.2(4) . .
C73 C74 H74 120.4 . .
C75 C74 H74 120.4 . .
C74 C75 C76 121.1(4) . .
C74 C75 H75 119.5 . .
C76 C75 H75 119.5 . .
C75 C76 C71 120.0(4) . .
C75 C76 H76 120.0 . .
C71 C76 H76 120.0 . .
C12 N14 C21 122.1(2) . .
C12 N14 C31 123.3(2) . .
C21 N14 C31 113.8(2) . .
C56 C51 C52 118.6(3) . .
C56 C51 P1 118.4(2) . .
C52 C51 P1 123.0(2) . .
C53 C52 C51 120.7(3) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C54 C53 C52 119.9(3) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C55 C54 C53 120.2(3) . .
C55 C54 H54 119.9 . .
C53 C54 H54 119.9 . .
C54 C55 C56 120.1(3) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C51 C56 C55 120.4(3) . .
C51 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
C62 C61 C66 119.2(2) . .
C62 C61 P1 123.5(2) . .
C66 C61 P1 117.3(2) . .
C63 C62 C61 120.2(3) . .
C63 C62 H62 119.9 . .
C61 C62 H62 119.9 . .
C64 C63 C62 119.9(3) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C65 C64 C63 120.2(3) . .
C65 C64 H64 119.9 . .
C63 C64 H64 119.9 . .
C64 C65 C66 120.2(3) . .
C64 C65 H65 119.9 . .
C66 C65 H65 119.9 . .
C65 C66 C61 120.4(3) . .
C65 C66 H66 119.8 . .
C61 C66 H66 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.4136(8) .
Ag1 S13 2.6101(8) .
Ag1 S11 2.6470(7) 3_655
Ag1 S11 2.7439(7) .
Ag1 Ag1 2.9834(5) 3_655
S11 C12 1.733(3) .
S11 Ag1 2.6470(7) 3_655
S13 C12 1.712(3) .
P1 C61 1.823(3) .
P1 C71 1.817(3) .
P1 C51 1.827(3) .
C12 N14 1.342(3) .
C21 N14 1.467(3) .
C21 C22 1.510(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.385(4) .
C22 C23 1.392(4) .
C23 C24 1.386(5) .
C23 H23 0.9300 .
C25 C24 1.376(5) .
C25 C26 1.380(5) .
C25 H25 0.9300 .
C24 H24 0.9300 .
C26 C27 1.371(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C31 N14 1.474(4) .
C31 C32 1.495(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.379(4) .
C32 C37 1.385(4) .
C33 C34 1.371(5) .
C33 H33 0.9300 .
C34 C35 1.383(5) .
C34 H34 0.9300 .
C35 C36 1.327(5) .
C35 H35 0.9300 .
C36 C37 1.349(5) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C71 C72 1.383(4) .
C71 C76 1.389(4) .
C72 C73 1.390(5) .
C72 H72 0.9300 .
C73 C74 1.348(6) .
C73 H73 0.9300 .
C74 C75 1.373(6) .
C74 H74 0.9300 .
C75 C76 1.380(5) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C51 C56 1.390(4) .
C51 C52 1.395(4) .
C52 C53 1.389(4) .
C52 H52 0.9300 .
C53 C54 1.374(5) .
C53 H53 0.9300 .
C54 C55 1.379(5) .
C54 H54 0.9300 .
C55 C56 1.393(4) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C61 C62 1.384(4) .
C61 C66 1.394(4) .
C62 C63 1.388(4) .
C62 H62 0.9300 .
C63 C64 1.386(4) .
C63 H63 0.9300 .
C64 C65 1.370(4) .
C64 H64 0.9300 .
C65 C66 1.383(4) .
C65 H65 0.9300 .
C66 H66 0.9300 .
