#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028888.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_7028888
loop_
_publ_author_name
'Najafabadi, Bahareh Khalili'
'Corrigan, John F.'
_publ_section_title
;
 N-heterocyclic carbenes as effective ligands for the preparation of
 stabilized copper- and silver-t-butylthiolate clusters.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2104
_journal_page_last               2111
_journal_paper_doi               10.1039/c3dt52558a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H78 Cu4 P2 S4'
_chemical_formula_sum            'C34 H78 Cu4 P2 S4'
_chemical_formula_weight         931.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.317(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2300(14)
_cell_length_b                   13.023(2)
_cell_length_c                   18.533(3)
_cell_measurement_reflns_used    4623
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      35.65
_cell_measurement_theta_min      2.87
_cell_volume                     2250.0(6)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    XS
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_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_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19802
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.361
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.441125
_exptl_absorpt_correction_T_min  0.302997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.612
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.223
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.086
_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     212
_refine_ls_number_reflns         19802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+0.2815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16387
_reflns_number_total             19802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52558a.txt
_cod_data_source_block           4
_cod_database_code               7028888
#BEGIN Tags that were not found in dictionaries:
_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   0.354
_shelx_estimated_absorpt_t_max   0.647
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.62360(2) 0.09074(2) 0.55527(2) 0.01730(3) Uani 1 1 d . .
Cu2 Cu 0.37901(2) 0.15925(2) 0.40728(2) 0.01398(3) Uani 1 1 d . .
S1 S 0.61138(3) 0.19902(2) 0.46420(2) 0.01523(5) Uani 1 1 d . .
S2 S 0.33658(3) 0.00335(2) 0.34224(2) 0.01598(5) Uani 1 1 d . .
P1 P 0.16366(3) 0.23355(2) 0.37406(2) 0.01329(5) Uani 1 1 d . .
C1 C 0.65902(12) 0.32434(9) 0.51656(7) 0.0173(2) Uani 1 1 d . .
C2 C 0.81571(13) 0.31849(11) 0.57509(8) 0.0250(2) Uani 1 1 d . .
H2A H 0.8755 0.3035 0.5465 0.038 Uiso 1 1 calc R U
H2B H 0.8275 0.2639 0.6137 0.038 Uiso 1 1 calc R U
H2C H 0.8449 0.3843 0.6027 0.038 Uiso 1 1 calc R U
C3 C 0.56467(15) 0.34794(11) 0.56011(9) 0.0290(3) Uani 1 1 d . .
H3A H 0.5901 0.4155 0.5854 0.043 Uiso 1 1 calc R U
H3B H 0.5795 0.2954 0.6006 0.043 Uiso 1 1 calc R U
H3C H 0.4638 0.3481 0.5224 0.043 Uiso 1 1 calc R U
C4 C 0.64087(15) 0.40601(10) 0.45455(9) 0.0286(3) Uani 1 1 d . .
H4A H 0.5399 0.4095 0.4171 0.043 Uiso 1 1 calc R U
H4B H 0.7000 0.3884 0.4260 0.043 Uiso 1 1 calc R U
H4C H 0.6710 0.4728 0.4805 0.043 Uiso 1 1 calc R U
C5 C 0.47548(11) -0.03206(8) 0.30575(7) 0.01632(19) Uani 1 1 d . .
C6 C 0.43018(14) -0.13430(10) 0.26202(8) 0.0241(2) Uani 1 1 d . .
H6A H 0.3328 -0.1281 0.2204 0.036 Uiso 1 1 calc R U
H6B H 0.4320 -0.1880 0.2995 0.036 Uiso 1 1 calc R U
H6C H 0.4966 -0.1524 0.2382 0.036 Uiso 1 1 calc R U
C7 C 0.47623(13) 0.05187(10) 0.24855(8) 0.0226(2) Uani 1 1 d . .
H7A H 0.5048 0.1172 0.2770 0.034 Uiso 1 1 calc R U
H7B H 0.3800 0.0586 0.2060 0.034 Uiso 1 1 calc R U
H7C H 0.5444 0.0337 0.2259 0.034 Uiso 1 1 calc R U
C8 C 0.62313(12) -0.04250(10) 0.37357(7) 0.0216(2) Uani 1 1 d . .
H8A H 0.6921 -0.0656 0.3528 0.032 Uiso 1 1 calc R U
H8B H 0.6189 -0.0928 0.4119 0.032 Uiso 1 1 calc R U
H8C H 0.6534 0.0242 0.3997 0.032 Uiso 1 1 calc R U
C9 C 0.02117(11) 0.13429(9) 0.34944(7) 0.0176(2) Uani 1 1 d . .
H9 H 0.0310 0.0910 0.3074 0.021 Uiso 1 1 calc R U
C10 C -0.13490(12) 0.17083(10) 0.31398(9) 0.0286(3) Uani 1 1 d . .
H10A H -0.1983 0.1129 0.2886 0.043 Uiso 1 1 calc R U
H10B H -0.1473 0.2244 0.2746 0.043 Uiso 1 1 calc R U
H10C H -0.1591 0.1986 0.3561 0.043 Uiso 1 1 calc R U
C11 C 0.04875(14) 0.06126(11) 0.41883(9) 0.0281(3) Uani 1 1 d . .
H11A H 0.0247 0.0957 0.4588 0.042 Uiso 1 1 calc R U
H11B H 0.1502 0.0414 0.4424 0.042 Uiso 1 1 calc R U
H11C H -0.0109 -0.0002 0.3998 0.042 Uiso 1 1 calc R U
C12 C 0.11637(11) 0.30196(9) 0.27866(7) 0.01711(19) Uani 1 1 d . .
H12 H 0.0110 0.3163 0.2548 0.021 Uiso 1 1 calc R U
C13 C 0.19709(15) 0.40394(10) 0.29076(8) 0.0260(2) Uani 1 1 d . .
H13A H 0.3000 0.3919 0.3208 0.039 Uiso 1 1 calc R U
H13B H 0.1627 0.4514 0.3201 0.039 Uiso 1 1 calc R U
H13C H 0.1803 0.4337 0.2391 0.039 Uiso 1 1 calc R U
C14 C 0.15192(13) 0.23517(11) 0.22112(7) 0.0230(2) Uani 1 1 d . .
H14A H 0.1192 0.2697 0.1697 0.035 Uiso 1 1 calc R U
H14B H 0.1035 0.1687 0.2147 0.035 Uiso 1 1 calc R U
H14C H 0.2558 0.2244 0.2422 0.035 Uiso 1 1 calc R U
C15 C 0.13899(12) 0.33415(9) 0.43823(7) 0.0182(2) Uani 1 1 d . .
H15 H 0.2143 0.3867 0.4447 0.022 Uiso 1 1 calc R U
C16 C -0.00334(14) 0.39355(10) 0.40525(9) 0.0269(3) Uani 1 1 d . .
H16A H -0.0792 0.3506 0.4087 0.040 Uiso 1 1 calc R U
H16B H -0.0283 0.4116 0.3498 0.040 Uiso 1 1 calc R U
H16C H 0.0067 0.4563 0.4362 0.040 Uiso 1 1 calc R U
C17 C 0.17363(15) 0.29513(11) 0.52199(8) 0.0264(3) Uani 1 1 d . .
H17A H 0.1858 0.3537 0.5574 0.040 Uiso 1 1 calc R U
H17B H 0.2624 0.2549 0.5409 0.040 Uiso 1 1 calc R U
H17C H 0.0949 0.2518 0.5214 0.040 Uiso 1 1 calc R U
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
S2 Cu1 S1 171.214(13) 3_656 .
S2 Cu1 Cu2 139.665(11) 3_656 .
S1 Cu1 Cu2 48.057(10) . .
S1 Cu2 P1 139.797(14) . .
S1 Cu2 S2 112.704(11) . .
P1 Cu2 S2 106.449(13) . .
S1 Cu2 Cu1 46.218(10) . .
P1 Cu2 Cu1 137.381(11) . .
S2 Cu2 Cu1 97.063(12) . .
C1 S1 Cu1 104.27(4) . .
C1 S1 Cu2 116.78(4) . .
Cu1 S1 Cu2 85.725(12) . .
C5 S2 Cu1 106.46(4) . 3_656
C5 S2 Cu2 113.52(4) . .
Cu1 S2 Cu2 96.504(16) 3_656 .
C15 P1 C12 102.74(5) . .
C15 P1 C9 110.39(5) . .
C12 P1 C9 103.26(5) . .
C15 P1 Cu2 120.34(4) . .
C12 P1 Cu2 108.00(4) . .
C9 P1 Cu2 110.42(4) . .
C4 C1 C3 110.65(11) . .
C4 C1 C2 109.79(10) . .
C3 C1 C2 110.09(11) . .
C4 C1 S1 107.19(8) . .
C3 C1 S1 111.52(8) . .
C2 C1 S1 107.50(8) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C8 C5 C7 110.54(10) . .
C8 C5 C6 109.95(10) . .
C7 C5 C6 110.07(10) . .
C8 C5 S2 111.58(8) . .
C7 C5 S2 107.30(8) . .
C6 C5 S2 107.32(8) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C10 110.67(10) . .
C11 C9 P1 111.81(8) . .
C10 C9 P1 117.58(8) . .
C11 C9 H9 105.2 . .
C10 C9 H9 105.2 . .
P1 C9 H9 105.2 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C14 109.04(10) . .
C13 C12 P1 111.31(8) . .
C14 C12 P1 110.30(8) . .
C13 C12 H12 108.7 . .
C14 C12 H12 108.7 . .
P1 C12 H12 108.7 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C16 110.89(10) . .
C17 C15 P1 112.34(9) . .
C16 C15 P1 117.22(8) . .
C17 C15 H15 105.1 . .
C16 C15 H15 105.1 . .
P1 C15 H15 105.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S2 2.1535(4) 3_656
Cu1 S1 2.1633(4) .
Cu1 Cu2 2.9879(4) .
Cu2 S1 2.2287(4) .
Cu2 P1 2.2476(4) .
Cu2 S2 2.3093(4) .
S1 C1 1.8584(12) .
S2 C5 1.8656(11) .
S2 Cu1 2.1536(4) 3_656
P1 C15 1.8552(12) .
P1 C12 1.8572(12) .
P1 C9 1.8591(11) .
C1 C4 1.5201(18) .
C1 C3 1.5228(17) .
C1 C2 1.5231(16) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C8 1.5220(16) .
C5 C7 1.5249(17) .
C5 C6 1.5281(16) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C11 1.5294(18) .
C9 C10 1.5308(16) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.5309(17) .
C12 C14 1.5313(17) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.5299(18) .
C15 C16 1.5359(16) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
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
Cu1 S1 C1 C4 -175.50(7) .
Cu2 S1 C1 C4 -83.08(8) .
Cu1 S1 C1 C3 -54.24(9) .
Cu2 S1 C1 C3 38.18(10) .
Cu1 S1 C1 C2 66.53(9) .
Cu2 S1 C1 C2 158.95(7) .
Cu1 S2 C5 C8 -43.55(9) 3_656
Cu2 S2 C5 C8 61.37(9) .
Cu1 S2 C5 C7 -164.77(7) 3_656
Cu2 S2 C5 C7 -59.85(8) .
Cu1 S2 C5 C6 76.96(8) 3_656
Cu2 S2 C5 C6 -178.12(7) .
C15 P1 C9 C11 -76.54(10) .
C12 P1 C9 C11 174.22(9) .
Cu2 P1 C9 C11 58.98(9) .
C15 P1 C9 C10 53.10(11) .
C12 P1 C9 C10 -56.13(11) .
Cu2 P1 C9 C10 -171.38(9) .
C15 P1 C12 C13 50.40(9) .
C9 P1 C12 C13 165.26(8) .
Cu2 P1 C12 C13 -77.77(8) .
C15 P1 C12 C14 171.58(8) .
C9 P1 C12 C14 -73.56(9) .
Cu2 P1 C12 C14 43.41(8) .
C12 P1 C15 C17 -179.53(8) .
C9 P1 C15 C17 70.89(10) .
Cu2 P1 C15 C17 -59.57(9) .
C12 P1 C15 C16 50.30(10) .
C9 P1 C15 C16 -59.27(11) .
Cu2 P1 C15 C16 170.26(8) .
