#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:16:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179658 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511130.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_4511130
loop_
_publ_author_name
'Li, Ming-Xing'
'Wang, Hui'
'Liang, Sheng-Wen'
'Shao, Min'
'He, Xiang'
'Wang, Zhao-Xi'
'Zhu, Shou-Rong'
_publ_section_title
;
 Solvothermal Synthesis and Diverse Coordinate Structures of a Series of
 Luminescent Copper(I) Thiocyanate Coordination Polymers Based on
 N-Heterocyclic Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4626
_journal_page_last               4633
_journal_paper_doi               10.1021/cg900079p
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C14 H9 Cu2 N5 S2'
_chemical_formula_weight         438.46
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-07-31 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.156(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8910(9)
_cell_length_b                   14.382(2)
_cell_length_c                   8.6385(12)
_cell_measurement_reflns_used    1788
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.37
_cell_volume                     728.93(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3782
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.207
_exptl_absorpt_correction_T_max  0.5960
_exptl_absorpt_correction_T_min  0.4463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0312
_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)+(0.0160P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                2220
_reflns_number_total             2461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900079p_si_003.cif
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        728.95(18)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4511130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Cu1 Cu 0.68772(9) 0.83509(4) 0.07359(6) 0.03360(17) Uani 1 1 d .
Cu2 Cu 1.02602(9) 0.59675(4) 0.11831(8) 0.04199(19) Uani 1 1 d .
S1 S 0.93619(18) 0.73817(8) -0.06569(13) 0.0271(3) Uani 1 1 d .
S2 S 0.7305(2) 1.00074(9) 0.01354(18) 0.0416(4) Uani 1 1 d .
C1 C 0.9881(7) 0.8761(3) 0.3573(5) 0.0231(10) Uani 1 1 d .
C2 C 1.1431(7) 0.9254(3) 0.2749(5) 0.0254(10) Uani 1 1 d .
H2 H 1.1238 0.9298 0.1671 0.031 Uiso 1 1 calc R
C3 C 1.3243(8) 0.9671(3) 0.3584(6) 0.0314(11) Uani 1 1 d .
H3 H 1.4305 0.9996 0.3060 0.038 Uiso 1 1 calc R
C4 C 1.3532(7) 0.9618(3) 0.5221(5) 0.0306(12) Uani 1 1 d .
H4 H 1.4759 0.9922 0.5752 0.037 Uiso 1 1 calc R
C5 C 1.2053(7) 0.9131(3) 0.6049(5) 0.0282(11) Uani 1 1 d .
H5 H 1.2257 0.9086 0.7127 0.034 Uiso 1 1 calc R
C6 C 1.0219(7) 0.8706(3) 0.5183(5) 0.0238(10) Uani 1 1 d .
C7 C 0.7165(7) 0.7902(3) 0.4317(5) 0.0206(10) Uani 1 1 d .
C8 C 0.5163(7) 0.7300(3) 0.4431(5) 0.0219(10) Uani 1 1 d .
C9 C 0.3929(7) 0.6959(3) 0.3096(5) 0.0239(10) Uani 1 1 d .
H9 H 0.4446 0.7095 0.2135 0.029 Uiso 1 1 calc R
C10 C 0.1341(7) 0.6233(3) 0.4526(6) 0.0299(12) Uani 1 1 d .
H10 H 0.0016 0.5886 0.4566 0.036 Uiso 1 1 calc R
C11 C 0.2508(8) 0.6506(3) 0.5896(5) 0.0316(11) Uani 1 1 d .
H11 H 0.2020 0.6318 0.6841 0.038 Uiso 1 1 calc R
C12 C 0.4423(7) 0.7066(3) 0.5862(5) 0.0300(11) Uani 1 1 d .
H12 H 0.5194 0.7280 0.6779 0.036 Uiso 1 1 calc R
C13 C 1.2017(8) 0.7778(3) -0.0436(5) 0.0251(10) Uani 1 1 d .
C14 C 0.4685(7) 1.0315(3) -0.0495(6) 0.0260(10) Uani 1 1 d .
N1 N 0.7954(5) 0.8251(3) 0.3046(4) 0.0223(8) Uani 1 1 d .
N2 N 0.8472(6) 0.8174(2) 0.5623(4) 0.0252(9) Uani 1 1 d .
H2A H 0.8234 0.8035 0.6563 0.030 Uiso 1 1 calc R
N3 N 0.2033(6) 0.6446(3) 0.3132(4) 0.0266(9) Uani 1 1 d .
N4 N 1.3860(6) 0.8033(3) -0.0243(5) 0.0338(10) Uani 1 1 d .
N5 N 0.2820(6) 1.0535(3) -0.0906(5) 0.0311(9) Uani 1 1 d .
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 N1 126.64(15) 1_455 .
N4 Cu1 S1 102.58(13) 1_455 .
N1 Cu1 S1 107.26(10) . .
N4 Cu1 S2 104.02(12) 1_455 .
N1 Cu1 S2 104.20(11) . .
S1 Cu1 S2 112.08(5) . .
N5 Cu2 N3 128.93(16) 2_645 1_655
N5 Cu2 S2 111.17(13) 2_645 2_745
N3 Cu2 S2 108.09(11) 1_655 2_745
N5 Cu2 S1 92.23(12) 2_645 .
N3 Cu2 S1 107.70(11) 1_655 .
S2 Cu2 S1 105.16(5) 2_745 .
C13 S1 Cu1 110.54(17) . .
C13 S1 Cu2 93.48(16) . .
Cu1 S1 Cu2 104.19(5) . .
C14 S2 Cu2 105.97(17) . 2_755
C14 S2 Cu1 102.67(17) . .
Cu2 S2 Cu1 138.49(7) 2_755 .
C6 C1 N1 109.7(4) . .
C6 C1 C2 119.8(4) . .
N1 C1 C2 130.5(4) . .
C3 C2 C1 117.8(4) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 121.4(4) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 121.8(4) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 116.2(4) . .
C4 C5 H5 121.9 . .
C6 C5 H5 121.9 . .
N2 C6 C1 105.5(4) . .
N2 C6 C5 131.5(4) . .
C1 C6 C5 123.0(4) . .
N1 C7 N2 111.2(4) . .
N1 C7 C8 128.2(4) . .
N2 C7 C8 120.6(4) . .
C12 C8 C9 118.0(4) . .
C12 C8 C7 121.3(4) . .
C9 C8 C7 120.7(4) . .
N3 C9 C8 123.1(4) . .
N3 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
N3 C10 C11 122.7(4) . .
N3 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C10 C11 C12 119.6(4) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C8 118.7(4) . .
C11 C12 H12 120.7 . .
C8 C12 H12 120.7 . .
N4 C13 S1 177.7(4) . .
N5 C14 S2 178.5(4) . .
C7 N1 C1 105.3(3) . .
C7 N1 Cu1 137.1(3) . .
C1 N1 Cu1 117.0(3) . .
C6 N2 C7 108.3(4) . .
C6 N2 H2A 125.8 . .
C7 N2 H2A 125.8 . .
C10 N3 C9 117.9(4) . .
C10 N3 Cu2 119.6(3) . 1_455
C9 N3 Cu2 122.5(3) . 1_455
C13 N4 Cu1 162.4(4) . 1_655
C14 N5 Cu2 169.2(4) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.952(4) 1_455
Cu1 N1 2.044(3) .
Cu1 S1 2.4187(13) .
Cu1 S2 2.4561(14) .
Cu2 N5 1.913(4) 2_645
Cu2 N3 2.020(4) 1_655
Cu2 S2 2.3568(14) 2_745
Cu2 S1 2.6062(14) .
S1 C13 1.660(5) .
S2 C14 1.650(4) .
S2 Cu2 2.3568(14) 2_755
C1 C6 1.389(6) .
C1 N1 1.393(5) .
C1 C2 1.400(6) .
C2 C3 1.372(6) .
C2 H2 0.9300 .
C3 C4 1.411(7) .
C3 H3 0.9300 .
C4 C5 1.368(6) .
C4 H4 0.9300 .
C5 C6 1.399(6) .
C5 H5 0.9300 .
C6 N2 1.363(5) .
C7 N1 1.329(5) .
C7 N2 1.365(5) .
C7 C8 1.473(6) .
C8 C12 1.388(6) .
C8 C9 1.396(6) .
C9 N3 1.342(5) .
C9 H9 0.9300 .
C10 N3 1.341(6) .
C10 C11 1.371(7) .
C10 H10 0.9300 .
C11 C12 1.388(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 N4 1.144(5) .
C14 N5 1.168(5) .
N2 H2A 0.8600 .
N3 Cu2 2.020(4) 1_455
N4 Cu1 1.952(4) 1_655
N5 Cu2 1.912(4) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A S1 0.86 2.61 3.406(4) 154.6 1_556
