#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:45:50 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/25/7702517.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_7702517
loop_
_publ_author_name
'Yang, Guang'
'Zhu, Huai-Gang'
'Liang, Bing-Hua'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses and crystal structures of four metal--organic co-ordination
 networks constructed from cadmium(II) thiocyanate and nicotinic acid
 derivatives with hydrogen bonds
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              580
_journal_paper_doi               10.1039/b009129o
_journal_year                    2001
_chemical_formula_sum            'C20 H15 Cd N5 O6 S2'
_chemical_formula_weight         597.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.05(5)
_cell_angle_beta                 102.49(5)
_cell_angle_gamma                94.14(5)
_cell_formula_units_Z            2
_cell_length_a                   7.305(5)
_cell_length_b                   11.625(5)
_cell_length_c                   14.837(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1148.8(11)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL Version 5 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  R3m
_diffrn_measurement_method       /w-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  0.0085
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6165
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         2.78
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+0.4358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                4473
_reflns_number_total             6147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009129o.txt
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.4358P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.4358P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1148.8(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702517
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.5000 0.5000 0.5000 0.03144(9) Uani 1 d S
Cd2 Cd 0.5000 0.0000 0.5000 0.03122(9) Uani 1 d S
S1 S 0.73983(15) 0.35825(8) 0.41662(8) 0.0548(3) Uani 1 d .
S2 S 0.19419(11) 0.11654(7) 0.52977(6) 0.03664(17) Uani 1 d .
O1 O 0.4444(3) 0.4807(3) 0.87281(17) 0.0535(7) Uani 1 d .
O2 O 0.7216(3) 0.5374(2) 0.98654(16) 0.0488(6) Uani 1 d .
O3 O 0.4049(3) 0.1700(2) 0.88425(16) 0.0482(6) Uani 1 d .
O4 O 0.6706(3) 0.2668(2) 1.00110(16) 0.0478(6) Uani 1 d .
O5 O 0.4264(4) 0.1058(3) 1.1130(2) 0.0783(10) Uani 1 d .
H5A H 0.5019 0.1159 1.0790 0.080 Uiso 1 d R
O6 O 0.2261(4) 0.1720(3) 1.01116(19) 0.0563(7) Uani 1 d .
N1 N 0.6209(4) 0.1350(3) 0.4347(2) 0.0484(7) Uani 1 d .
N2 N 0.3142(4) 0.3399(3) 0.5111(2) 0.0477(7) Uani 1 d .
N3 N 0.6892(4) 0.5247(3) 0.65938(19) 0.0414(6) Uani 1 d .
N4 N 0.6667(4) 0.1279(3) 0.66098(18) 0.0371(6) Uani 1 d .
N5 N -0.2024(4) 0.1183(3) 1.1363(2) 0.0406(6) Uani 1 d .
C1 C 0.6689(4) 0.2276(3) 0.4280(2) 0.0344(7) Uani 1 d .
C2 C 0.2671(4) 0.2486(3) 0.5202(2) 0.0313(6) Uani 1 d .
C3 C 0.8785(5) 0.5489(3) 0.6800(2) 0.0448(8) Uani 1 d .
H3A H 0.9340 0.5567 0.6311 0.067 Uiso 1 d R
C4 C 0.9957(5) 0.5628(3) 0.7710(3) 0.0478(9) Uani 1 d .
H4 H 1.1268 0.5798 0.7826 0.072 Uiso 1 d R
C5 C 0.9150(5) 0.5515(3) 0.8442(2) 0.0431(8) Uani 1 d .
H5 H 0.9906 0.5596 0.9057 0.065 Uiso 1 d R
C6 C 0.7180(4) 0.5275(3) 0.8242(2) 0.0348(6) Uani 1 d .
C7 C 0.6114(4) 0.5145(3) 0.7311(2) 0.0383(7) Uani 1 d .
H7 H 0.4800 0.4980 0.7177 0.057 Uiso 1 d R
C8 C 0.6239(5) 0.5159(3) 0.9012(2) 0.0368(7) Uani 1 d .
C9 C 0.8499(5) 0.1742(3) 0.6826(2) 0.0430(8) Uani 1 d .
H9 H 0.9070 0.1664 0.6310 0.064 Uiso 1 d R
C10 C 0.9580(5) 0.2334(3) 0.7774(3) 0.0473(8) Uani 1 d .
H10 H 1.0857 0.2637 0.7894 0.071 Uiso 1 d R
C11 C 0.8738(5) 0.2476(3) 0.8549(2) 0.0423(8) Uani 1 d .
H11 H 0.9441 0.2864 0.9199 0.063 Uiso 1 d R
C12 C 0.6815(4) 0.2019(3) 0.8332(2) 0.0322(6) Uani 1 d .
C13 C 0.5848(4) 0.1424(3) 0.7356(2) 0.0338(6) Uani 1 d .
H13 H 0.4569 0.1112 0.7211 0.051 Uiso 1 d R
C14 C 0.5852(4) 0.2166(3) 0.9154(2) 0.0350(7) Uani 1 d .
C15 C -0.1673(5) 0.1010(3) 1.2228(2) 0.0442(8) Uani 1 d .
H15 H -0.2666 0.0914 1.2510 0.066 Uiso 1 d R
C16 C 0.0141(5) 0.0972(4) 1.2700(2) 0.0493(9) Uani 1 d .
C17 C 0.1597(5) 0.1089(3) 1.2260(2) 0.0428(8) Uani 1 d .
H17 H 0.2832 0.1055 1.2570 0.064 Uiso 1 d R
C18 C 0.1220(4) 0.1252(3) 1.1356(2) 0.0324(6) Uani 1 d .
C19 C -0.0617(4) 0.1306(3) 1.0931(2) 0.0396(7) Uani 1 d .
H19 H -0.0898 0.1430 1.0331 0.059 Uiso 1 d R
C20 C 0.2742(4) 0.1374(3) 1.0827(2) 0.0415(8) Uani 1 d .
H1 H 0.4044 0.4734 0.9195 0.050 Uiso 1 d .
H3 H 0.3501 0.1834 0.9352 0.050 Uiso 1 d .
H16 H 0.0541 0.0938 1.3381 0.050 Uiso 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'
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'
Cd Cd -0.8075 1.2024 '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 Cd1 N2 180.0 . 2_666
N2 Cd1 N3 92.70(12) . 2_666
N2 Cd1 N3 87.30(12) 2_666 2_666
N2 Cd1 N3 87.30(12) . .
N2 Cd1 N3 92.70(12) 2_666 .
N3 Cd1 N3 180.0 2_666 .
N2 Cd1 S1 85.11(9) . 2_666
N2 Cd1 S1 94.89(9) 2_666 2_666
N3 Cd1 S1 89.90(9) 2_666 2_666
N3 Cd1 S1 90.10(9) . 2_666
N2 Cd1 S1 94.89(9) . .
N2 Cd1 S1 85.11(9) 2_666 .
N3 Cd1 S1 90.10(9) 2_666 .
N3 Cd1 S1 89.90(9) . .
S1 Cd1 S1 180.0 2_666 .
N1 Cd2 N1 180.0 2_656 .
N1 Cd2 N4 89.04(11) 2_656 .
N1 Cd2 N4 90.96(11) . .
N1 Cd2 N4 90.96(11) 2_656 2_656
N1 Cd2 N4 89.04(11) . 2_656
N4 Cd2 N4 180.0 . 2_656
N1 Cd2 S2 94.15(8) 2_656 2_656
N1 Cd2 S2 85.85(8) . 2_656
N4 Cd2 S2 92.10(9) . 2_656
N4 Cd2 S2 87.90(9) 2_656 2_656
N1 Cd2 S2 85.85(8) 2_656 .
N1 Cd2 S2 94.15(8) . .
N4 Cd2 S2 87.90(9) . .
N4 Cd2 S2 92.10(9) 2_656 .
S2 Cd2 S2 180.0 2_656 .
C1 S1 Cd1 100.24(12) . .
C2 S2 Cd2 99.49(11) . .
C8 O1 O2 115.4(2) . 2_667
C14 O3 O6 117.8(2) . .
C20 O5 N5 150.8(3) . 1_655
C20 O6 O3 127.2(2) . .
C1 N1 Cd2 158.4(3) . .
C2 N2 Cd1 161.6(3) . .
C3 N3 C7 117.7(3) . .
C3 N3 Cd1 120.5(2) . .
C7 N3 Cd1 121.8(2) . .
C9 N4 C13 118.0(3) . .
C9 N4 Cd2 121.7(2) . .
C13 N4 Cd2 119.7(2) . .
C15 N5 C19 121.0(3) . .
N1 C1 S1 178.7(3) . .
N2 C2 S2 178.1(3) . .
N3 C3 C4 123.0(3) . .
C5 C4 C3 119.0(3) . .
C4 C5 C6 118.7(3) . .
C7 C6 C5 118.6(3) . .
C7 C6 C8 120.7(3) . .
C5 C6 C8 120.7(3) . .
N3 C7 C6 123.0(3) . .
O2 C8 O1 124.3(3) . .
O2 C8 C6 119.6(3) . .
O1 C8 C6 116.1(3) . .
N4 C9 C10 123.1(3) . .
C9 C10 C11 119.0(3) . .
C10 C11 C12 118.5(3) . .
C13 C12 C11 118.4(3) . .
C13 C12 C14 121.7(3) . .
C11 C12 C14 119.9(3) . .
N4 C13 C12 123.0(3) . .
O4 C14 O3 124.9(3) . .
O4 C14 C12 121.8(3) . .
O3 C14 C12 113.3(3) . .
N5 C15 C16 120.4(3) . .
C15 C16 C17 119.1(3) . .
C16 C17 C18 120.2(3) . .
C19 C18 C17 117.8(3) . .
C19 C18 C20 119.2(3) . .
C17 C18 C20 123.0(3) . .
N5 C19 C18 121.5(3) . .
O5 C20 O6 128.4(3) . .
O5 C20 C18 115.8(3) . .
O6 C20 C18 115.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.294(3) .
Cd1 N2 2.294(3) 2_666
Cd1 N3 2.381(3) 2_666
Cd1 N3 2.381(3) .
Cd1 S1 2.7090(19) 2_666
Cd1 S1 2.7090(19) .
Cd2 N1 2.311(3) 2_656
Cd2 N1 2.311(3) .
Cd2 N4 2.358(3) .
Cd2 N4 2.358(3) 2_656
Cd2 S2 2.7375(19) 2_656
Cd2 S2 2.7375(19) .
S1 C1 1.642(3) .
S2 C2 1.649(3) .
O1 C8 1.279(4) .
O1 O2 2.686(3) 2_667
O2 C8 1.246(4) .
O3 C14 1.309(4) .
O3 O6 2.508(3) .
O4 C14 1.211(4) .
O5 C20 1.234(4) .
O5 N5 2.645(4) 1_655
O6 C20 1.244(4) .
N1 C1 1.150(4) .
N2 C2 1.150(4) .
N3 C3 1.338(4) .
N3 C7 1.343(4) .
N4 C9 1.335(4) .
N4 C13 1.338(4) .
N5 C15 1.336(4) .
N5 C19 1.346(4) .
C3 C4 1.385(5) .
C4 C5 1.381(5) .
C5 C6 1.392(5) .
C6 C7 1.384(4) .
C6 C8 1.491(4) .
C9 C10 1.372(5) .
C10 C11 1.388(4) .
C11 C12 1.394(4) .
C12 C13 1.382(4) .
C12 C14 1.504(4) .
C15 C16 1.370(5) .
C16 C17 1.383(5) .
C17 C18 1.387(4) .
C18 C19 1.369(4) .
C18 C20 1.517(4) .
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
O1 H1 O2 0.83 1.86 2.686(3) 170.7 2_667
O3 H3 O6 0.91 1.62 2.508(3) 165.6 .
O5 H5A N5 0.85 2.14 2.645(4) 118.0 1_655
