#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:32:17 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040843.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_7040843
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         'C40 H28 Cu12 I8 N8 S4'
_chemical_formula_sum            'C40 H28 Cu12 I8 N8 S4'
_chemical_formula_weight         2526.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                90.00
_cell_angle_beta                 107.004(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.5100(9)
_cell_length_b                   9.4515(6)
_cell_length_c                   12.0472(9)
_cell_measurement_reflns_used    1206
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.7400
_cell_measurement_theta_min      2.9560
_cell_volume                     1362.17(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3305
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    9.306
_exptl_absorpt_correction_T_max  0.3007
_exptl_absorpt_correction_T_min  0.2576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00331(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1073
_reflns_number_total             1357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03721f2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7040840--7040845.cif.'
_cod_original_cell_volume        1362.16(17)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7040843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
I1 I 0.0000 0.23488(7) 0.5000 0.0226(2) Uani 1 2 d S
Cu1 Cu 0.18404(8) 0.19553(11) 0.39735(9) 0.0327(3) Uani 1 1 d .
Cu2 Cu 0.03457(11) 0.0000 0.40537(12) 0.0338(4) Uani 1 2 d S
S1 S 0.22878(18) 0.5000 0.5209(2) 0.0175(6) Uani 1 2 d S
N1 N 0.1868(4) 0.3747(6) 0.3151(5) 0.0172(13) Uani 1 1 d .
C1 C 0.2006(6) 0.5000 0.3710(8) 0.014(2) Uani 1 2 d S
C2 C 0.1683(5) 0.3756(7) 0.2000(6) 0.0195(16) Uani 1 1 d .
H2A H 0.1605 0.2886 0.1606 0.023 Uiso 1 1 calc R
C3 C 0.1599(7) 0.5000 0.1358(8) 0.016(2) Uani 1 2 d S
C4 C 0.1412(7) 0.5000 0.0080(9) 0.019(2) Uani 1 2 d S
C5 C 0.1301(6) 0.6257(8) -0.0543(6) 0.0247(17) Uani 1 1 d .
H5A H 0.1352 0.7123 -0.0146 0.030 Uiso 1 1 calc R
C6 C 0.1116(6) 0.6266(9) -0.1732(6) 0.0287(18) Uani 1 1 d .
H6A H 0.1050 0.7126 -0.2138 0.034 Uiso 1 1 calc R
C7 C 0.1030(8) 0.5000 -0.2311(10) 0.029(3) Uani 1 2 d S
H7 H 0.0911 0.5000 -0.3119 0.035 Uiso 1 2 calc SR
I2 I 0.04791(6) 0.0000 0.19821(6) 0.0311(3) Uani 1 2 d S
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Cu2 I1 Cu2 61.94(5) . 5_556
Cu2 I1 Cu1 109.21(4) . 2_556
Cu2 I1 Cu1 56.89(3) 5_556 2_556
Cu2 I1 Cu1 56.89(3) . .
Cu2 I1 Cu1 109.21(4) 5_556 .
Cu1 I1 Cu1 165.45(5) 2_556 .
N1 Cu1 S1 149.26(16) . 7_556
N1 Cu1 Cu2 137.31(15) . .
S1 Cu1 Cu2 70.39(6) 7_556 .
N1 Cu1 Cu1 92.09(16) . 7_556
S1 Cu1 Cu1 79.91(7) 7_556 7_556
Cu2 Cu1 Cu1 118.29(6) . 7_556
N1 Cu1 I1 103.57(16) . .
S1 Cu1 I1 105.19(7) 7_556 .
Cu2 Cu1 I1 54.90(3) . .
Cu1 Cu1 I1 84.94(5) 7_556 .
I2 Cu2 I1 119.88(3) . .
I2 Cu2 I1 119.88(3) . 5_556
I1 Cu2 I1 118.06(5) . 5_556
I2 Cu2 Cu1 73.47(4) . .
I1 Cu2 Cu1 68.21(3) . .
I1 Cu2 Cu1 145.51(6) 5_556 .
I2 Cu2 Cu1 73.47(4) . 6
I1 Cu2 Cu1 145.51(6) . 6
I1 Cu2 Cu1 68.21(3) 5_556 6
Cu1 Cu2 Cu1 88.40(6) . 6
I2 Cu2 Cu2 165.51(9) . 5_556
I1 Cu2 Cu2 59.03(3) . 5_556
I1 Cu2 Cu2 59.03(3) 5_556 5_556
Cu1 Cu2 Cu2 116.11(6) . 5_556
Cu1 Cu2 Cu2 116.11(6) 6 5_556
C1 S1 Cu1 112.62(13) . 4_556
C1 S1 Cu1 112.62(13) . 7_556
Cu1 S1 Cu1 112.40(11) 4_556 7_556
C2 N1 C1 118.0(6) . .
C2 N1 Cu1 120.3(5) . .
C1 N1 Cu1 121.5(5) . .
N1 C1 N1 122.9(8) . 6_565
N1 C1 S1 118.5(4) . .
N1 C1 S1 118.5(4) 6_565 .
N1 C2 C3 122.9(7) . .
N1 C2 H2A 118.6 . .
C3 C2 H2A 118.6 . .
C2 C3 C2 115.0(9) 6_565 .
C2 C3 C4 122.5(4) 6_565 .
C2 C3 C4 122.5(4) . .
C5 C4 C5 117.4(9) 6_565 .
C5 C4 C3 121.3(5) 6_565 .
C5 C4 C3 121.3(5) . .
C6 C5 C4 121.6(7) . .
C6 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
C7 C6 C5 119.0(8) . .
C7 C6 H6A 120.5 . .
C5 C6 H6A 120.5 . .
C6 C7 C6 121.2(10) . 6_565
C6 C7 H7 119.4 . .
C6 C7 H7 119.4 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.5891(9) .
I1 Cu2 2.5891(9) 5_556
I1 Cu1 2.9383(10) 2_556
I1 Cu1 2.9383(10) .
Cu1 N1 1.968(6) .
Cu1 S1 2.2239(16) 7_556
Cu1 Cu2 2.6508(14) .
Cu1 Cu1 2.741(2) 7_556
Cu2 I2 2.5496(16) .
Cu2 I1 2.5891(9) 5_556
Cu2 Cu1 2.6508(14) 6
Cu2 Cu2 2.665(3) 5_556
S1 C1 1.737(10) .
S1 Cu1 2.2239(16) 4_556
S1 Cu1 2.2239(16) 7_556
N1 C2 1.337(8) .
N1 C1 1.348(7) .
C1 N1 1.348(7) 6_565
C2 C3 1.394(8) .
C2 H2A 0.9400 .
C3 C2 1.394(8) 6_565
C3 C4 1.488(13) .
C4 C5 1.391(9) 6_565
C4 C5 1.391(9) .
C5 C6 1.382(9) .
C5 H5A 0.9400 .
C6 C7 1.374(9) .
C6 H6A 0.9400 .
C7 C6 1.374(9) 6_565
C7 H7 0.9400 .
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
_geom_torsion_site_symmetry_4
Cu2 I1 Cu1 N1 138.99(16) . .
Cu2 I1 Cu1 N1 173.71(16) 5_556 .
Cu1 I1 Cu1 N1 157.42(16) 2_556 .
Cu2 I1 Cu1 S1 -51.98(7) . 7_556
Cu2 I1 Cu1 S1 -17.26(7) 5_556 7_556
Cu1 I1 Cu1 S1 -33.55(6) 2_556 7_556
Cu2 I1 Cu1 Cu2 34.72(7) 5_556 .
Cu1 I1 Cu1 Cu2 18.43(4) 2_556 .
Cu2 I1 Cu1 Cu1 -130.08(6) . 7_556
Cu2 I1 Cu1 Cu1 -95.36(5) 5_556 7_556
Cu1 I1 Cu1 Cu1 -111.65(4) 2_556 7_556
Cu2 I1 Cu2 I2 163.22(10) 5_556 .
Cu1 I1 Cu2 I2 130.50(5) 2_556 .
Cu1 I1 Cu2 I2 -54.33(5) . .
Cu2 I1 Cu2 I1 0.0 5_556 5_556
Cu1 I1 Cu2 I1 -32.73(6) 2_556 5_556
Cu1 I1 Cu2 I1 142.45(7) . 5_556
Cu2 I1 Cu2 Cu1 -142.45(7) 5_556 .
Cu1 I1 Cu2 Cu1 -175.176(18) 2_556 .
Cu2 I1 Cu2 Cu1 -91.89(11) 5_556 6
Cu1 I1 Cu2 Cu1 -124.61(8) 2_556 6
Cu1 I1 Cu2 Cu1 50.56(8) . 6
Cu1 I1 Cu2 Cu2 -32.73(6) 2_556 5_556
Cu1 I1 Cu2 Cu2 142.45(7) . 5_556
N1 Cu1 Cu2 I2 62.5(3) . .
S1 Cu1 Cu2 I2 -101.10(7) 7_556 .
Cu1 Cu1 Cu2 I2 -167.33(7) 7_556 .
I1 Cu1 Cu2 I2 132.72(4) . .
N1 Cu1 Cu2 I1 -70.2(3) . .
S1 Cu1 Cu2 I1 126.19(7) 7_556 .
Cu1 Cu1 Cu2 I1 59.95(6) 7_556 .
N1 Cu1 Cu2 I1 -178.4(2) . 5_556
S1 Cu1 Cu2 I1 17.97(11) 7_556 5_556
Cu1 Cu1 Cu2 I1 -48.27(12) 7_556 5_556
I1 Cu1 Cu2 I1 -108.22(10) . 5_556
N1 Cu1 Cu2 Cu1 135.7(2) . 6
S1 Cu1 Cu2 Cu1 -27.87(8) 7_556 6
Cu1 Cu1 Cu2 Cu1 -94.11(7) 7_556 6
I1 Cu1 Cu2 Cu1 -154.06(5) . 6
N1 Cu1 Cu2 Cu2 -105.8(3) . 5_556
S1 Cu1 Cu2 Cu2 90.60(9) 7_556 5_556
Cu1 Cu1 Cu2 Cu2 24.36(10) 7_556 5_556
I1 Cu1 Cu2 Cu2 -35.59(5) . 5_556
S1 Cu1 N1 C2 82.8(5) 7_556 .
Cu2 Cu1 N1 C2 -65.9(5) . .
Cu1 Cu1 N1 C2 156.5(4) 7_556 .
I1 Cu1 N1 C2 -118.2(4) . .
S1 Cu1 N1 C1 -101.3(6) 7_556 .
Cu2 Cu1 N1 C1 110.0(5) . .
Cu1 Cu1 N1 C1 -27.6(5) 7_556 .
I1 Cu1 N1 C1 57.7(5) . .
C2 N1 C1 N1 5.9(11) . 6_565
Cu1 N1 C1 N1 -170.1(4) . 6_565
C2 N1 C1 S1 -178.2(5) . .
Cu1 N1 C1 S1 5.8(8) . .
Cu1 S1 C1 N1 156.1(5) 4_556 .
Cu1 S1 C1 N1 27.7(7) 7_556 .
Cu1 S1 C1 N1 -27.7(7) 4_556 6_565
Cu1 S1 C1 N1 -156.1(5) 7_556 6_565
C1 N1 C2 C3 -1.6(9) . .
Cu1 N1 C2 C3 174.5(6) . .
N1 C2 C3 C2 -2.3(12) . 6_565
N1 C2 C3 C4 178.9(6) . .
C2 C3 C4 C5 -178.1(7) 6_565 6_565
C2 C3 C4 C5 0.5(12) . 6_565
C2 C3 C4 C5 -0.5(12) 6_565 .
C2 C3 C4 C5 178.1(7) . .
C5 C4 C5 C6 -1.7(13) 6_565 .
C3 C4 C5 C6 -179.4(7) . .
C4 C5 C6 C7 0.6(11) . .
C5 C6 C7 C6 0.5(14) . 6_565
