#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:18 +0100 (vie 25 de mar de 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009478.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_7009478
loop_
_publ_author_name
'Chen, Hong-Ji'
'Zhang, Ling-Zhi'
'Cai, Zhi-Gang'
'Yang, Guang'
'Chen, Xiao-Ming'
_publ_section_title
;
 Organic--inorganic hybrid materials assembled through weak
 intermolecular interactions. Synthesis, structures and non-linear
 optical properties of [4,4'-bipyH2][M(NCS)4] (M = Mn2+,
 Co2+ or Zn2+; 4,4'-bipy = 4,4'-bipyridine)
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2463
_journal_paper_doi               10.1039/b001323o
_journal_year                    2000
_chemical_formula_moiety         {[4,4'-bipyH~2~][Zn(NCS)~4~]}~n~
_chemical_formula_sum            'C14 H10 N6 S4 Zn'
_chemical_formula_weight         455.89
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.895(7)
_cell_length_b                   13.008(4)
_cell_length_c                   5.458(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      6.5
_cell_volume                     915.5(7)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL v. 5 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1343
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_coef       0.050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+4.3249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                1135
_reflns_number_total             1320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001323o.txt
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+4.3249P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+4.3249P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7009478
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.3180(2) 0.0341(3) Uani 1 d S . .
S1 S 0.3735(2) -0.25485(19) 0.8565(5) 0.0511(6) Uani 1 d . . .
S2 S 0.24869(17) 0.06866(17) -0.2832(4) 0.0425(5) Uani 1 d . . .
N1 N 0.4509(6) -0.1135(6) 0.5214(15) 0.0454(19) Uani 1 d . . .
C1 C 0.4200(6) -0.1703(7) 0.6637(17) 0.0372(19) Uani 1 d . . .
N2 N 0.3896(6) 0.0505(6) 0.1011(13) 0.0467(19) Uani 1 d . . .
C2 C 0.3317(6) 0.0592(6) -0.0569(16) 0.0334(18) Uani 1 d . . .
N3 N 0.1692(6) -0.2051(7) 0.4373(19) 0.056(2) Uani 1 d . . .
H3N H 0.2067 -0.2646 0.4411 0.21(10) Uiso 1 d R . .
C3 C 0.1014(8) -0.1992(7) 0.624(2) 0.055(3) Uani 1 d . . .
H3 H 0.0990 -0.2532 0.7435 0.080 Uiso 1 d R . .
C4 C 0.0326(6) -0.1183(6) 0.6267(17) 0.038(2) Uani 1 d . . .
H4 H -0.0170 -0.1137 0.7579 0.080 Uiso 1 d R . .
C5 C 0.0363(5) -0.0437(6) 0.4456(14) 0.0306(17) Uani 1 d . . .
C6 C 0.1099(6) -0.0513(7) 0.2629(16) 0.043(2) Uani 1 d . . .
H6 H 0.1120 -0.0018 0.1323 0.080 Uiso 1 d R . .
C7 C 0.1780(7) -0.1334(8) 0.267(2) 0.055(3) Uani 1 d . . .
H7 H 0.2319 -0.1392 0.1462 0.080 Uiso 1 d R . .
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
Zn1 0.0392(6) 0.0372(6) 0.0260(6) 0.000 0.000 0.0015(7)
S1 0.0544(13) 0.0465(11) 0.0524(15) 0.0145(12) 0.0175(13) 0.0098(11)
S2 0.0404(10) 0.0450(11) 0.0421(12) 0.0001(11) -0.0079(11) -0.0063(10)
N1 0.053(4) 0.042(4) 0.041(4) 0.007(4) 0.006(4) 0.003(4)
C1 0.035(4) 0.044(4) 0.033(4) 0.001(5) 0.010(4) 0.009(4)
N2 0.045(4) 0.058(4) 0.037(4) 0.002(4) -0.012(4) 0.004(4)
C2 0.032(4) 0.029(4) 0.039(4) -0.001(4) 0.005(4) -0.001(3)
N3 0.037(4) 0.048(5) 0.083(7) -0.013(5) -0.018(5) 0.011(4)
C3 0.055(6) 0.041(5) 0.070(7) 0.000(5) -0.027(6) -0.003(4)
C4 0.035(4) 0.033(4) 0.045(5) 0.001(4) -0.008(4) -0.002(3)
C5 0.025(3) 0.035(4) 0.032(4) -0.008(4) -0.001(3) -0.003(3)
C6 0.040(4) 0.052(5) 0.037(4) -0.005(4) 0.008(4) 0.003(4)
C7 0.045(5) 0.054(6) 0.066(7) -0.016(6) -0.004(5) 0.010(5)
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
N1 Zn1 N1 110.7(5) 2_655 . yes
N1 Zn1 N2 109.0(3) 2_655 . yes
N1 Zn1 N2 111.1(3) . . yes
N1 Zn1 N2 111.1(3) 2_655 2_655 yes
N1 Zn1 N2 109.0(3) . 2_655 yes
N2 Zn1 N2 105.9(5) . 2_655 yes
C1 N1 Zn1 171.0(7) . . yes
N1 C1 S1 177.3(9) . . yes
C2 N2 Zn1 163.4(8) . . yes
N2 C2 S2 178.6(8) . . yes
C7 N3 C3 123.2(9) . . ?
N3 C3 C4 118.2(10) . . ?
C3 C4 C5 120.3(9) . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 C5 119.5(7) . 2 ?
C4 C5 C5 121.2(6) . 2 ?
C5 C6 C7 118.6(9) . . ?
N3 C7 C6 120.2(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.953(8) 2_655 ?
Zn1 N1 1.953(8) . yes
Zn1 N2 1.965(7) . yes
Zn1 N2 1.965(7) 2_655 ?
S1 C1 1.636(9) . yes
S2 C2 1.638(9) . yes
N1 C1 1.144(11) . yes
N2 C2 1.146(10) . yes
N3 C7 1.321(13) . ?
N3 C3 1.344(14) . ?
C3 C4 1.377(12) . ?
C4 C5 1.385(11) . ?
C5 C6 1.381(11) . ?
C5 C5 1.474(15) . ?
C6 C7 1.382(13) . ?
