#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:32:17 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040845.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_7040845
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         'C20 H14 Cu N4 O6 S2'
_chemical_formula_sum            'C20 H14 Cu N4 O6 S2'
_chemical_formula_weight         534.01
_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
_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                 109.718(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8147(10)
_cell_length_b                   5.0497(4)
_cell_length_c                   17.2523(15)
_cell_measurement_reflns_used    8942
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.51
_cell_volume                     968.93(14)
_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      273(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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19627
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.7678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0969
_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)+(0.0001P)²+38.3878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2560
_reflns_number_gt                2134
_reflns_number_total             2492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03721f2.cif
_cod_data_source_block           b150921b_0m_a
_cod_depositor_comments
'Adding full bibliography for 7040840--7040845.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7040845
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.5000 0.0159(4) Uani 1 2 d S . .
S1 S 0.61684(18) 0.5751(4) 0.62094(13) 0.0146(4) Uani 1 1 d . . .
O1 O 0.6180(5) 0.7112(13) 0.5457(4) 0.0206(13) Uani 1 1 d . . .
O2 O 0.6123(6) 0.2889(12) 0.6107(4) 0.0227(14) Uani 1 1 d . . .
O3 O 0.7068(6) 0.6684(14) 0.6941(4) 0.0244(14) Uani 1 1 d . . .
N1 N 0.4358(7) 0.5679(17) 0.6824(5) 0.0256(17) Uani 1 1 d . . .
N2 N 0.4182(6) 0.8662(14) 0.5749(4) 0.0155(14) Uani 1 1 d . . .
C1 C 0.4749(7) 0.6761(18) 0.6264(5) 0.0158(16) Uani 1 1 d . . .
C2 C 0.3321(8) 0.656(2) 0.6866(5) 0.0242(19) Uani 1 1 d . . .
H2 H 0.3054 0.5891 0.7276 0.029 Uiso 1 1 calc R . .
C3 C 0.2610(8) 0.8454(17) 0.6322(6) 0.0184(17) Uani 1 1 d . . .
C4 C 0.3113(8) 0.9500(17) 0.5778(5) 0.0203(18) Uani 1 1 d . . .
H4 H 0.2704 1.0828 0.5420 0.024 Uiso 1 1 calc R . .
C5 C 0.1405(8) 0.927(2) 0.6320(6) 0.0228(19) Uani 1 1 d . . .
C6 C 0.0819(8) 0.777(2) 0.6740(6) 0.026(2) Uani 1 1 d . B .
H6 H 0.1202 0.6326 0.7055 0.031 Uiso 1 1 calc R A 1
C7 C -0.0372(9) 0.845(2) 0.6687(7) 0.0342(12) Uani 1 1 d . B 1
H7 H -0.0778 0.7406 0.6953 0.041 Uiso 1 1 calc R B 1
C8 C -0.0920(9) 1.060(2) 0.6252(7) 0.0342(12) Uani 1 1 d . B 1
H8 H -0.1701 1.1022 0.6219 0.041 Uiso 1 1 calc R B 1
C9 C -0.0322(9) 1.216(2) 0.5857(7) 0.0342(12) Uani 1 1 d . B 1
H9 H -0.0698 1.3648 0.5568 0.041 Uiso 1 1 calc R B 1
C10 C 0.0835(9) 1.151(2) 0.5890(7) 0.0342(12) Uani 1 1 d . B 1
H10 H 0.1232 1.2582 0.5624 0.041 Uiso 1 1 calc R B 1
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'
O O 0.0106 0.0060 '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
N2 Cu1 N2 180.000(1) . 3_676
N2 Cu1 O1 94.4(3) . 3_676
N2 Cu1 O1 85.6(3) 3_676 3_676
N2 Cu1 O1 85.6(3) . .
N2 Cu1 O1 94.4(3) 3_676 .
O1 Cu1 O1 180.000(3) 3_676 .
N2 Cu1 O2 92.9(3) . 3_666
N2 Cu1 O2 87.1(3) 3_676 3_666
O1 Cu1 O2 90.3(2) 3_676 3_666
O1 Cu1 O2 89.7(2) . 3_666
N2 Cu1 O2 87.1(3) . 1_565
N2 Cu1 O2 92.9(3) 3_676 1_565
O1 Cu1 O2 89.7(2) 3_676 1_565
O1 Cu1 O2 90.3(2) . 1_565
O2 Cu1 O2 180.000(1) 3_666 1_565
O3 S1 O2 114.9(4) . .
O3 S1 O1 113.5(4) . .
O2 S1 O1 111.6(4) . .
O3 S1 C1 107.0(4) . .
O2 S1 C1 107.0(4) . .
O1 S1 C1 101.6(4) . .
S1 O1 Cu1 118.5(3) . .
S1 O2 Cu1 133.2(4) . 1_545
C1 N1 C2 117.2(8) . .
C1 N2 C4 118.0(7) . .
C1 N2 Cu1 116.0(5) . .
C4 N2 Cu1 126.0(6) . .
N1 C1 N2 124.5(8) . .
N1 C1 S1 119.1(7) . .
N2 C1 S1 116.3(6) . .
N1 C2 C3 123.2(8) . .
N1 C2 H2 118.4 . .
C3 C2 H2 118.4 . .
C4 C3 C2 114.8(8) . .
C4 C3 C5 121.9(8) . .
C2 C3 C5 123.4(8) . .
N2 C4 C3 122.1(8) . .
N2 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C6 C5 C10 119.1(9) . .
C6 C5 C3 119.7(9) . .
C10 C5 C3 121.2(8) . .
C5 C6 C7 119.6(9) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C8 C7 C6 120.5(10) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 120.1(10) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 120.5(11) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C5 120.2(10) . .
C9 C10 H10 119.9 . .
C5 C10 H10 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.975(7) .
Cu1 N2 1.975(7) 3_676
Cu1 O1 1.988(6) 3_676
Cu1 O1 1.988(6) .
Cu1 O2 2.414(6) 3_666
Cu1 O2 2.414(6) 1_565
S1 O3 1.428(6) .
S1 O2 1.455(6) .
S1 O1 1.473(6) .
S1 C1 1.785(8) .
O2 Cu1 2.414(6) 1_545
N1 C1 1.321(11) .
N1 C2 1.328(12) .
N2 C1 1.326(11) .
N2 C4 1.349(11) .
C2 C3 1.403(12) .
C2 H2 0.9300 .
C3 C4 1.374(12) .
C3 C5 1.482(12) .
C4 H4 0.9300 .
C5 C6 1.386(13) .
C5 C10 1.396(15) .
C6 C7 1.421(13) .
C6 H6 0.9300 .
C7 C8 1.353(16) .
C7 H7 0.9300 .
C8 C9 1.382(15) .
C8 H8 0.9300 .
C9 C10 1.388(13) .
C9 H9 0.9300 .
C10 H10 0.9300 .
