#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:16:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179658 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511128.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_4511128
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            'C7 H5 Cu N6 S'
_chemical_formula_weight         268.77
_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
;
2008-07-31 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.999(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7243(7)
_cell_length_b                   17.842(2)
_cell_length_c                   9.1778(11)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.28
_cell_volume                     923.12(19)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4733
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  0.6998
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0401
_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)+(0.0384P)²+0.6557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                1165
_reflns_number_total             1632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900079p_si_003.cif
_cod_data_source_block           complex_3
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4511128
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
Cu1 Cu 0.15939(10) 0.02795(3) 0.85093(7) 0.0428(2) Uani 1 1 d .
S1 S -0.1507(2) 0.05353(8) 0.64001(14) 0.0468(4) Uani 1 1 d .
N1 N 0.0748(6) -0.07826(19) 0.9096(4) 0.0332(9) Uani 1 1 d .
N2 N 0.0812(6) 0.10216(19) 1.0070(4) 0.0324(9) Uani 1 1 d .
N3 N 0.0486(6) -0.19896(19) 0.8800(4) 0.0359(9) Uani 1 1 d .
N4 N 0.1486(6) -0.1360(2) 0.8431(4) 0.0374(9) Uani 1 1 d .
H4A H 0.2487 -0.1337 0.7834 0.045 Uiso 1 1 calc R
N5 N 0.5191(7) 0.3281(2) 0.8397(4) 0.0424(10) Uani 1 1 d .
N6 N -0.5470(7) 0.0269(2) 0.7731(4) 0.0448(10) Uani 1 1 d .
C1 C 0.0925(7) 0.1767(2) 1.0273(4) 0.0279(10) Uani 1 1 d .
C2 C 0.2419(7) 0.2286(2) 0.9625(4) 0.0302(10) Uani 1 1 d .
C3 C 0.2191(8) 0.3052(2) 0.9803(5) 0.0374(11) Uani 1 1 d .
H3 H 0.1087 0.3236 1.0346 0.045 Uiso 1 1 calc R
C4 C 0.3598(8) 0.3542(3) 0.9176(5) 0.0423(12) Uani 1 1 d .
H4 H 0.3437 0.4056 0.9297 0.051 Uiso 1 1 calc R
C5 C 0.5480(8) 0.2547(3) 0.8228(5) 0.0416(12) Uani 1 1 d .
H5 H 0.6609 0.2380 0.7687 0.050 Uiso 1 1 calc R
C6 C 0.4139(8) 0.2032(2) 0.8840(5) 0.0363(11) Uani 1 1 d .
H6 H 0.4379 0.1521 0.8730 0.044 Uiso 1 1 calc R
C7 C -0.3820(8) 0.0385(2) 0.7186(5) 0.0338(11) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0404(4) 0.0339(4) 0.0627(4) -0.0028(3) 0.0326(3) -0.0028(3)
S1 0.0321(7) 0.0612(9) 0.0516(8) 0.0124(6) 0.0200(6) -0.0026(6)
N1 0.033(2) 0.031(2) 0.041(2) -0.0021(17) 0.0219(18) -0.0009(16)
N2 0.033(2) 0.031(2) 0.038(2) 0.0042(17) 0.0192(18) 0.0003(16)
N3 0.038(2) 0.031(2) 0.044(2) -0.0033(17) 0.0225(19) -0.0020(17)
N4 0.039(2) 0.037(2) 0.044(2) -0.0021(18) 0.0303(19) -0.0009(18)
N5 0.045(3) 0.040(3) 0.043(2) 0.0031(19) 0.009(2) -0.0103(19)
N6 0.033(2) 0.052(3) 0.053(2) -0.003(2) 0.020(2) -0.0029(19)
C1 0.028(2) 0.026(2) 0.031(2) 0.0010(19) 0.010(2) 0.0041(17)
C2 0.027(2) 0.035(3) 0.029(2) 0.0015(19) 0.007(2) -0.0008(19)
C3 0.037(3) 0.032(3) 0.046(3) -0.003(2) 0.015(2) -0.004(2)
C4 0.050(3) 0.032(3) 0.046(3) 0.000(2) 0.012(3) -0.009(2)
C5 0.032(3) 0.054(3) 0.042(3) 0.003(3) 0.017(2) -0.004(2)
C6 0.039(3) 0.032(3) 0.041(3) -0.002(2) 0.014(2) -0.004(2)
C7 0.035(3) 0.028(3) 0.040(3) -0.003(2) 0.013(2) 0.0002(19)
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'
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'
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
N6 Cu1 N1 110.36(15) 1_655 .
N6 Cu1 N2 124.79(15) 1_655 .
N1 Cu1 N2 108.81(12) . .
N6 Cu1 S1 105.55(12) 1_655 .
N1 Cu1 S1 102.09(11) . .
N2 Cu1 S1 102.51(10) . .
C7 S1 Cu1 98.81(17) . .
N4 N1 N2 108.5(3) . 3_557
N4 N1 Cu1 119.8(2) . .
N2 N1 Cu1 130.8(3) 3_557 .
C1 N2 N1 104.8(3) . 3_557
C1 N2 Cu1 136.4(3) . .
N1 N2 Cu1 116.1(3) 3_557 .
N4 N3 C1 104.2(3) . 3_557
N1 N4 N3 111.1(3) . .
N1 N4 H4A 124.5 . .
N3 N4 H4A 124.5 . .
C5 N5 C4 121.0(4) . .
C7 N6 Cu1 168.5(4) . 1_455
N3 C1 N2 111.4(3) 3_557 .
N3 C1 C2 122.4(4) 3_557 .
N2 C1 C2 126.2(4) . .
C3 C2 C6 118.1(4) . .
C3 C2 C1 120.4(4) . .
C6 C2 C1 121.5(4) . .
C4 C3 C2 120.2(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
N5 C4 C3 120.2(4) . .
N5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N5 C5 C6 121.2(4) . .
N5 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C2 119.2(4) . .
C5 C6 H6 120.4 . .
C2 C6 H6 120.4 . .
N6 C7 S1 179.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.937(4) 1_655
Cu1 N1 2.051(3) .
Cu1 N2 2.056(3) .
Cu1 S1 2.4316(15) .
S1 C7 1.636(4) .
N1 N4 1.305(4) .
N1 N2 1.343(4) 3_557
N2 C1 1.343(5) .
N2 N1 1.343(4) 3_557
N3 N4 1.331(5) .
N3 C1 1.332(5) 3_557
N4 H4A 0.8600 .
N5 C5 1.331(6) .
N5 C4 1.337(6) .
N6 C7 1.161(6) .
N6 Cu1 1.937(4) 1_455
C1 N3 1.332(5) 3_557
C1 C2 1.456(6) .
C2 C3 1.385(6) .
C2 C6 1.393(6) .
C3 C4 1.380(6) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.379(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
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
N4 H4A N5 0.86 2.01 2.820(5) 157.2 2_646
