#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:32:17 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040841.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_7040841
loop_
_publ_author_name
'Zhang, Meng-Juan'
'Li, Hong-Xi'
'Li, Hai-Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Copper(i) 5-phenylpyrimidine-2-thiolate complexes showing unique optical
 properties and high visible light-directed catalytic performance.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17759
_journal_page_last               17769
_journal_paper_doi               10.1039/c6dt03721f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C64 H48 Cu6 N14 S6'
_chemical_formula_sum            'C64 H48 Cu6 N14 S6'
_chemical_formula_weight         1586.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-18 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                105.957(2)
_cell_angle_beta                 104.457(2)
_cell_angle_gamma                107.305(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9345(7)
_cell_length_b                   14.2016(10)
_cell_length_c                   14.3237(11)
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.43
_cell_volume                     1555.8(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89970
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0258
_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)+(0.0162P)²+1.4722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                6147
_reflns_number_total             7175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03721f2.cif
_cod_data_source_block           b151021a_0m_a
_cod_depositor_comments
'Adding full bibliography for 7040840--7040845.cif.'
_cod_database_code               7040841
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.34686(3) 0.564169(17) 0.598614(17) 0.01574(6) Uani 1 1 d .
Cu2 Cu 0.67925(3) 0.585199(17) 0.659314(18) 0.01627(6) Uani 1 1 d .
Cu3 Cu 0.36727(3) 0.362080(18) 0.534624(17) 0.01530(6) Uani 1 1 d .
S1 S 0.50444(5) 0.70391(3) 0.57102(3) 0.01347(9) Uani 1 1 d .
S2 S 0.54235(5) 0.45186(3) 0.69921(3) 0.01292(9) Uani 1 1 d .
S3 S 0.16413(5) 0.46459(3) 0.43354(3) 0.01266(9) Uani 1 1 d .
N1 N 0.7363(2) 0.89502(13) 0.70002(14) 0.0237(4) Uani 1 1 d .
N2 N 0.77541(19) 0.74614(12) 0.73066(12) 0.0152(3) Uani 1 1 d .
N3 N 0.4381(2) 0.48345(14) 0.85896(13) 0.0213(4) Uani 1 1 d .
N4 N 0.33203(18) 0.54671(12) 0.72991(11) 0.0136(3) Uani 1 1 d .
N5 N 0.11450(18) 0.28410(11) 0.46698(11) 0.0124(3) Uani 1 1 d .
N6 N -0.12590(19) 0.29971(12) 0.36552(12) 0.0170(3) Uani 1 1 d .
N7 N -0.0003(3) 0.79963(18) 0.30012(17) 0.0395(5) Uani 1 1 d .
C1 C 0.6880(2) 0.79095(14) 0.67882(14) 0.0150(4) Uani 1 1 d .
C2 C 0.8832(3) 0.95859(16) 0.77756(17) 0.0272(5) Uani 1 1 d .
H2 H 0.9194 1.0332 0.7945 0.033 Uiso 1 1 calc R
C3 C 0.9860(2) 0.92195(15) 0.83473(15) 0.0212(4) Uani 1 1 d .
C4 C 0.9232(2) 0.81219(15) 0.80708(15) 0.0185(4) Uani 1 1 d .
H4 H 0.9879 0.7826 0.8439 0.022 Uiso 1 1 calc R
C5 C 1.1495(3) 0.99426(16) 0.91978(16) 0.0253(5) Uani 1 1 d .
C6 C 1.2380(3) 1.0930(2) 0.9199(2) 0.0498(7) Uani 1 1 d .
H6 H 1.1953 1.1136 0.8646 0.060 Uiso 1 1 calc R
C7 C 1.3896(4) 1.1619(2) 1.0012(2) 0.0667(10) Uani 1 1 d .
H7 H 1.4480 1.2301 1.0020 0.080 Uiso 1 1 calc R
C8 C 1.4549(3) 1.1321(2) 1.0799(2) 0.0543(8) Uani 1 1 d .
H8 H 1.5586 1.1794 1.1348 0.065 Uiso 1 1 calc R
C9 C 1.3706(3) 1.0340(2) 1.0795(2) 0.0456(7) Uani 1 1 d .
H9 H 1.4167 1.0128 1.1336 0.055 Uiso 1 1 calc R
C10 C 1.2176(3) 0.96528(19) 1.00003(17) 0.0343(5) Uani 1 1 d .
H10 H 1.1592 0.8977 1.0007 0.041 Uiso 1 1 calc R
C11 C 0.4260(2) 0.49814(14) 0.76963(14) 0.0145(4) Uani 1 1 d .
C12 C 0.3492(3) 0.51920(18) 0.91127(16) 0.0241(4) Uani 1 1 d .
H12 H 0.3561 0.5098 0.9752 0.029 Uiso 1 1 calc R
C13 C 0.2468(2) 0.56938(15) 0.87757(14) 0.0176(4) Uani 1 1 d .
C14 C 0.2430(2) 0.58109(14) 0.78410(14) 0.0149(4) Uani 1 1 d .
H14 H 0.1749 0.6147 0.7574 0.018 Uiso 1 1 calc R
C15 C 0.1516(2) 0.60961(16) 0.93791(15) 0.0194(4) Uani 1 1 d .
C16 C 0.2229(3) 0.6596(2) 1.04583(17) 0.0397(6) Uani 1 1 d .
H16 H 0.3329 0.6663 1.0815 0.048 Uiso 1 1 calc R
C17 C 0.1350(3) 0.6995(2) 1.10128(18) 0.0455(7) Uani 1 1 d .
H17 H 0.1861 0.7350 1.1748 0.055 Uiso 1 1 calc R
C18 C -0.0260(3) 0.68859(19) 1.05152(17) 0.0312(5) Uani 1 1 d .
H18 H -0.0860 0.7158 1.0905 0.037 Uiso 1 1 calc R
C19 C -0.0994(3) 0.63781(17) 0.94474(16) 0.0263(5) Uani 1 1 d .
H19 H -0.2108 0.6294 0.9098 0.032 Uiso 1 1 calc R
C20 C -0.0106(2) 0.59914(16) 0.88848(15) 0.0214(4) Uani 1 1 d .
H20 H -0.0616 0.5649 0.8149 0.026 Uiso 1 1 calc R
C21 C 0.0379(2) 0.33784(14) 0.42188(13) 0.0124(3) Uani 1 1 d .
C22 C 0.0183(2) 0.18442(14) 0.45228(14) 0.0136(4) Uani 1 1 d .
H22 H 0.0694 0.1443 0.4819 0.016 Uiso 1 1 calc R
C23 C -0.1537(2) 0.13803(14) 0.39510(14) 0.0135(4) Uani 1 1 d .
C24 C -0.2181(2) 0.20148(14) 0.35357(14) 0.0163(4) Uani 1 1 d .
H24 H -0.3350 0.1730 0.3142 0.020 Uiso 1 1 calc R
C25 C -0.2645(2) 0.03014(14) 0.38014(14) 0.0159(4) Uani 1 1 d .
C26 C -0.2151(2) -0.05505(15) 0.36014(16) 0.0204(4) Uani 1 1 d .
H26 H -0.1055 -0.0441 0.3588 0.025 Uiso 1 1 calc R
C27 C -0.3256(3) -0.15614(16) 0.34207(17) 0.0251(5) Uani 1 1 d .
H27 H -0.2920 -0.2144 0.3274 0.030 Uiso 1 1 calc R
C28 C -0.4843(3) -0.17243(16) 0.34535(18) 0.0293(5) Uani 1 1 d .
H28 H -0.5594 -0.2417 0.3331 0.035 Uiso 1 1 calc R
C29 C -0.5336(3) -0.08775(17) 0.36652(19) 0.0308(5) Uani 1 1 d .
H29 H -0.6421 -0.0987 0.3697 0.037 Uiso 1 1 calc R
C30 C -0.4250(2) 0.01302(16) 0.38310(17) 0.0227(4) Uani 1 1 d .
H30 H -0.4599 0.0708 0.3966 0.027 Uiso 1 1 calc R
C31 C 0.0444(3) 0.74154(17) 0.32738(16) 0.0245(4) Uani 1 1 d .
C32 C 0.1057(3) 0.66820(18) 0.36178(18) 0.0309(5) Uani 1 1 d .
H32A H 0.1282 0.6239 0.3057 0.046 Uiso 1 1 calc R
H32B H 0.0206 0.6226 0.3798 0.046 Uiso 1 1 calc R
H32C H 0.2095 0.7087 0.4230 0.046 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'
S S 0.1246 0.1234 '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'
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
N4 Cu1 S3 128.33(5) . .
N4 Cu1 S1 131.09(5) . .
S3 Cu1 S1 99.082(18) . .
N4 Cu1 Cu2 90.65(4) . .
S3 Cu1 Cu2 121.630(16) . .
S1 Cu1 Cu2 70.499(14) . .
N4 Cu1 Cu3 88.28(4) . .
S3 Cu1 Cu3 70.691(14) . .
S1 Cu1 Cu3 122.515(16) . .
Cu2 Cu1 Cu3 69.125(9) . .
N2 Cu2 S2 133.54(5) . .
N2 Cu2 S3 109.93(5) . 2_666
S2 Cu2 S3 110.535(19) . 2_666
N2 Cu2 Cu1 94.61(4) . .
S2 Cu2 Cu1 74.330(14) . .
S3 Cu2 Cu1 132.026(16) 2_666 .
N2 Cu2 Cu3 82.12(4) . 2_666
S2 Cu2 Cu3 135.327(15) . 2_666
S3 Cu2 Cu3 66.633(13) 2_666 2_666
Cu1 Cu2 Cu3 77.298(9) . 2_666
N5 Cu3 S2 133.38(4) . .
N5 Cu3 S1 110.57(4) . 2_666
S2 Cu3 S1 112.145(19) . 2_666
N5 Cu3 Cu1 92.70(4) . .
S2 Cu3 Cu1 73.095(14) . .
S1 Cu3 Cu1 130.605(15) 2_666 .
N5 Cu3 Cu2 82.00(4) . 2_666
S2 Cu3 Cu2 133.168(16) . 2_666
S1 Cu3 Cu2 65.342(14) 2_666 2_666
Cu1 Cu3 Cu2 76.258(9) . 2_666
C1 S1 Cu1 113.38(6) . .
C1 S1 Cu3 97.01(6) . 2_666
Cu1 S1 Cu3 106.15(2) . 2_666
C11 S2 Cu3 106.57(6) . .
C11 S2 Cu2 106.81(6) . .
Cu3 S2 Cu2 91.289(19) . .
C21 S3 Cu1 111.67(6) . .
C21 S3 Cu2 98.28(6) . 2_666
Cu1 S3 Cu2 105.85(2) . 2_666
C1 N1 C2 116.69(17) . .
C4 N2 C1 116.89(16) . .
C4 N2 Cu2 129.66(13) . .
C1 N2 Cu2 112.24(12) . .
C12 N3 C11 116.63(17) . .
C14 N4 C11 117.10(15) . .
C14 N4 Cu1 126.79(12) . .
C11 N4 Cu1 116.07(12) . .
C22 N5 C21 117.19(15) . .
C22 N5 Cu3 128.94(12) . .
C21 N5 Cu3 113.47(11) . .
C24 N6 C21 116.58(15) . .
N1 C1 N2 124.78(17) . .
N1 C1 S1 118.15(14) . .
N2 C1 S1 116.95(13) . .
N1 C2 C3 123.86(19) . .
N1 C2 H2 118.1 . .
C3 C2 H2 118.1 . .
C2 C3 C4 114.84(18) . .
C2 C3 C5 122.76(19) . .
C4 C3 C5 122.39(19) . .
N2 C4 C3 122.91(18) . .
N2 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C10 C5 C6 118.5(2) . .
C10 C5 C3 121.3(2) . .
C6 C5 C3 120.2(2) . .
C5 C6 C7 120.1(3) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 120.6(3) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 119.9(2) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 120.1(3) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C5 C10 C9 120.7(2) . .
C5 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
N3 C11 N4 124.77(17) . .
N3 C11 S2 117.52(14) . .
N4 C11 S2 117.70(13) . .
N3 C12 C13 123.71(18) . .
N3 C12 H12 118.1 . .
C13 C12 H12 118.1 . .
C14 C13 C12 115.23(18) . .
C14 C13 C15 122.22(17) . .
C12 C13 C15 122.54(17) . .
N4 C14 C13 122.54(17) . .
N4 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C20 C15 C16 118.29(19) . .
C20 C15 C13 120.93(17) . .
C16 C15 C13 120.79(18) . .
C17 C16 C15 120.4(2) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C16 120.8(2) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 119.5(2) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C18 C19 C20 119.92(19) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C15 121.05(19) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
N6 C21 N5 124.79(16) . .
N6 C21 S3 117.51(13) . .
N5 C21 S3 117.64(13) . .
N5 C22 C23 122.16(16) . .
N5 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C24 C23 C22 115.28(16) . .
C24 C23 C25 120.96(16) . .
C22 C23 C25 123.75(16) . .
N6 C24 C23 123.98(17) . .
N6 C24 H24 118.0 . .
C23 C24 H24 118.0 . .
C26 C25 C30 119.27(17) . .
C26 C25 C23 121.85(17) . .
C30 C25 C23 118.85(17) . .
C27 C26 C25 120.07(18) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C28 C27 C26 120.32(19) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 119.93(19) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.1(2) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C25 120.30(19) . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
N7 C31 C32 178.5(2) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.9943(15) .
Cu1 S3 2.2619(5) .
Cu1 S1 2.2635(5) .
Cu1 Cu2 2.7758(4) .
Cu1 Cu3 2.8388(4) .
Cu2 N2 2.0287(15) .
Cu2 S2 2.2304(5) .
Cu2 S3 2.2865(5) 2_666
Cu2 Cu3 3.0335(4) 2_666
Cu3 N5 2.0236(15) .
Cu3 S2 2.2248(5) .
Cu3 S1 2.2820(5) 2_666
Cu3 Cu2 3.0335(4) 2_666
S1 C1 1.7557(19) .
S1 Cu3 2.2820(5) 2_666
S2 C11 1.7595(19) .
S3 C21 1.7529(18) .
S3 Cu2 2.2865(5) 2_666
N1 C1 1.331(2) .
N1 C2 1.337(3) .
N2 C4 1.341(2) .
N2 C1 1.353(2) .
N3 C12 1.334(3) .
N3 C11 1.336(2) .
N4 C14 1.343(2) .
N4 C11 1.351(2) .
N5 C22 1.345(2) .
N5 C21 1.352(2) .
N6 C24 1.330(2) .
N6 C21 1.336(2) .
N7 C31 1.135(3) .
C2 C3 1.388(3) .
C2 H2 0.9500 .
C3 C4 1.389(3) .
C3 C5 1.484(3) .
C4 H4 0.9500 .
C5 C10 1.386(3) .
C5 C6 1.389(3) .
C6 C7 1.395(4) .
C6 H6 0.9500 .
C7 C8 1.367(4) .
C7 H7 0.9500 .
C8 C9 1.371(4) .
C8 H8 0.9500 .
C9 C10 1.391(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C12 C13 1.391(3) .
C12 H12 0.9500 .
C13 C14 1.387(3) .
C13 C15 1.477(3) .
C14 H14 0.9500 .
C15 C20 1.388(3) .
C15 C16 1.391(3) .
C16 C17 1.377(3) .
C16 H16 0.9500 .
C17 C18 1.377(3) .
C17 H17 0.9500 .
C18 C19 1.379(3) .
C18 H18 0.9500 .
C19 C20 1.384(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C22 C23 1.393(2) .
C22 H22 0.9500 .
C23 C24 1.389(3) .
C23 C25 1.478(2) .
C24 H24 0.9500 .
C25 C26 1.390(3) .
C25 C30 1.395(3) .
C26 C27 1.388(3) .
C26 H26 0.9500 .
C27 C28 1.382(3) .
C27 H27 0.9500 .
C28 C29 1.383(3) .
C28 H28 0.9500 .
C29 C30 1.385(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.454(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
