#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050982.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_7050982
loop_
_publ_author_name
'Li, Gang'
'Che, De-Ji'
'Li, Zi-Feng'
'Zhu, Yu'
'Zou, Da-Peng'
_publ_section_title
;
 Versatile coordination patterns in the reaction system of
 N-benzoyl-N???-(2-pyridyl)thiourea with CuCl2. Their reaction
 conditions, systematic isolation and crystal structures
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1629
_journal_paper_doi               10.1039/b206257g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C13 H11 Cl2 Cu N3 O S '
_chemical_formula_sum            'C13 H11 Cl2 Cu N3 O S'
_chemical_formula_weight         391.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Mar 18 18:47:19 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                97.63(3)
_cell_angle_beta                 102.76(3)
_cell_angle_gamma                108.18(2)
_cell_formula_units_Z            2
_cell_length_a                   9.674(4)
_cell_length_b                   11.085(6)
_cell_length_c                   7.751(3)
_cell_measurement_reflns_used    178
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     751.7(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2022
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             394.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.78
_refine_ls_extinction_coef       0.001(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_obs          0.0732
_refine_ls_shift/esd_max         0.0007
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00125|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0663
_refine_ls_wR_factor_obs         0.0661
_reflns_number_observed          2001
_reflns_number_total             2022
_reflns_observed_criterion       >1.0sigma(I)
_cod_data_source_file            b206257g.txt
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00125|Fo|^2^]' 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) + 0.00125|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        751.8100
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C13 H11 Cl2 Cu N3 O S '
_cod_database_code               7050982
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Cu1 1.1412(1) 0.57775(9) 0.6418(1) 0.0462(3) Uani d . 1.00 .
Cl1 1.2441(2) 0.7971(2) 0.7211(3) 0.0452(6) Uani d . 1.00 .
Cl2 1.3143(2) 0.4744(2) 0.7265(2) 0.0335(5) Uani d . 1.00 .
S1 0.9241(2) 0.4780(2) 0.7091(2) 0.0309(5) Uani d . 1.00 .
O1 0.6732(5) 0.7504(4) 0.8063(6) 0.038(2) Uani d . 1.00 .
N1 0.8720(6) 0.7030(5) 0.7444(6) 0.023(1) Uani d . 1.00 .
N2 0.6831(6) 0.5205(5) 0.7649(7) 0.028(2) Uani d . 1.00 .
N3 0.5864(6) 0.3477(5) 0.8980(7) 0.027(2) Uani d . 1.00 .
C1 1.0044(8) 0.9753(7) 0.7225(10) 0.035(2) Uani d . 1.00 .
C2 1.0662(9) 1.1060(8) 0.729(1) 0.045(3) Uani d . 1.00 .
C3 1.0016(9) 1.1916(7) 0.789(1) 0.042(2) Uani d . 1.00 .
C4 0.8723(9) 1.1466(7) 0.843(1) 0.043(2) Uani d . 1.00 .
C5 0.8104(8) 1.0168(7) 0.8409(9) 0.033(2) Uani d . 1.00 .
C6 0.8737(7) 0.9288(6) 0.7793(8) 0.026(2) Uani d . 1.00 .
C7 0.7985(8) 0.7895(6) 0.7798(8) 0.025(2) Uani d . 1.00 .
C8 0.8193(7) 0.5721(6) 0.7386(7) 0.021(2) Uani d . 1.00 .
C9 0.6123(7) 0.3863(6) 0.7464(8) 0.024(2) Uani d . 1.00 .
C10 0.5641(8) 0.2966(7) 0.5854(9) 0.033(2) Uani d . 1.00 .
C11 0.4889(8) 0.1678(7) 0.582(1) 0.043(2) Uani d . 1.00 .
C12 0.4586(8) 0.1288(7) 0.734(1) 0.046(2) Uani d . 1.00 .
C13 0.5110(9) 0.2228(8) 0.8946(10) 0.041(2) Uani d . 1.00 .
H1 1.0490 0.9168 0.6779 0.0404 Uiso calc . 1.00 .
H2 1.1552 1.1371 0.6905 0.0538 Uiso calc . 1.00 .
H3 1.0463 1.2814 0.7909 0.0495 Uiso calc . 1.00 .
H4 0.8273 1.2054 0.8835 0.0519 Uiso calc . 1.00 .
H5 0.7216 0.9862 0.8807 0.0387 Uiso calc . 1.00 .
H6 0.9691 0.7264 0.7132 0.0282 Uiso calc . 1.00 .
H7 0.6315 0.5783 0.7998 0.0333 Uiso calc . 1.00 .
H8 0.5822 0.3234 0.4777 0.0381 Uiso calc . 1.00 .
H9 0.4572 0.1054 0.4710 0.0510 Uiso calc . 1.00 .
H10 0.4040 0.0403 0.7307 0.0555 Uiso calc . 1.00 .
H11 0.4940 0.1985 1.0042 0.0499 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 26 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 22 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 6 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 2 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu 0 2 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 4 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 2 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL1 CU1 CL2 113.70(7) 1_555 1_555 1_555 yes
CL1 CU1 S1 118.47(7) 1_555 1_555 1_555 yes
CL1 CU1 S1 105.03(7) 1_555 1_555 2_766 yes
CL2 CU1 S1 109.90(7) 1_555 1_555 1_555 yes
CL2 CU1 S1 102.36(6) 1_555 1_555 2_766 yes
S1 CU1 S1 105.59(6) 1_555 1_555 2_766 yes
CU1 S1 CU1 74.41(6) 1_555 1_555 2_766 yes
CU1 S1 C8 115.0(2) 1_555 1_555 1_555 yes
CU1 S1 C8 100.6(2) 2_766 1_555 1_555 yes
C7 N1 C8 126.1(5) 1_555 1_555 1_555 yes
C7 N1 H6 124.7(5) 1_555 1_555 1_555 no
C8 N1 H6 109.2(5) 1_555 1_555 1_555 no
C8 N2 C9 122.8(5) 1_555 1_555 1_555 yes
C8 N2 H7 118.8(5) 1_555 1_555 1_555 no
C9 N2 H7 118.4(5) 1_555 1_555 1_555 no
C9 N3 C13 121.0(5) 1_555 1_555 1_555 yes
C2 C1 C6 119.4(6) 1_555 1_555 1_555 yes
C2 C1 H1 120.3(7) 1_555 1_555 1_555 no
C6 C1 H1 120.4(6) 1_555 1_555 1_555 no
C1 C2 C3 121.3(7) 1_555 1_555 1_555 yes
C1 C2 H2 119.0(7) 1_555 1_555 1_555 no
C3 C2 H2 119.7(7) 1_555 1_555 1_555 no
C2 C3 C4 119.9(6) 1_555 1_555 1_555 yes
C2 C3 H3 119.8(8) 1_555 1_555 1_555 no
C4 C3 H3 120.3(7) 1_555 1_555 1_555 no
C3 C4 C5 119.8(6) 1_555 1_555 1_555 yes
C3 C4 H4 120.1(7) 1_555 1_555 1_555 no
C5 C4 H4 120.1(7) 1_555 1_555 1_555 no
C4 C5 C6 121.0(6) 1_555 1_555 1_555 yes
C4 C5 H5 119.7(7) 1_555 1_555 1_555 no
C6 C5 H5 119.3(6) 1_555 1_555 1_555 no
C1 C6 C5 118.6(6) 1_555 1_555 1_555 yes
C1 C6 C7 123.9(6) 1_555 1_555 1_555 yes
C5 C6 C7 117.5(6) 1_555 1_555 1_555 yes
O1 C7 N1 120.4(6) 1_555 1_555 1_555 yes
O1 C7 C6 121.5(6) 1_555 1_555 1_555 yes
N1 C7 C6 118.2(6) 1_555 1_555 1_555 yes
S1 C8 N1 122.0(5) 1_555 1_555 1_555 yes
S1 C8 N2 120.1(5) 1_555 1_555 1_555 yes
N1 C8 N2 117.8(5) 1_555 1_555 1_555 yes
N2 C9 N3 115.6(5) 1_555 1_555 1_555 yes
N2 C9 C10 123.8(6) 1_555 1_555 1_555 yes
N3 C9 C10 120.5(6) 1_555 1_555 1_555 yes
C9 C10 C11 118.4(6) 1_555 1_555 1_555 yes
C9 C10 H8 120.8(6) 1_555 1_555 1_555 no
C11 C10 H8 120.8(6) 1_555 1_555 1_555 no
C10 C11 C12 121.6(6) 1_555 1_555 1_555 yes
C10 C11 H9 118.9(7) 1_555 1_555 1_555 no
C12 C11 H9 119.5(7) 1_555 1_555 1_555 no
C11 C12 C13 117.6(6) 1_555 1_555 1_555 yes
C11 C12 H10 120.9(7) 1_555 1_555 1_555 no
C13 C12 H10 121.5(8) 1_555 1_555 1_555 no
N3 C13 C12 120.8(6) 1_555 1_555 1_555 yes
N3 C13 H11 119.2(7) 1_555 1_555 1_555 no
C12 C13 H11 120.0(7) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 CL1 2.257(2) 1_555 1_555 yes
CU1 CL2 2.337(2) 1_555 1_555 yes
CU1 S1 2.257(2) 1_555 1_555 yes
CU1 S1 2.595(2) 1_555 2_766 yes
S1 C8 1.692(6) 1_555 1_555 yes
O1 C7 1.225(7) 1_555 1_555 yes
N1 C7 1.397(8) 1_555 1_555 yes
N1 C8 1.371(7) 1_555 1_555 yes
N2 C8 1.333(7) 1_555 1_555 yes
N2 C9 1.405(7) 1_555 1_555 yes
N3 C9 1.350(7) 1_555 1_555 yes
N3 C13 1.346(8) 1_555 1_555 yes
C1 C2 1.374(9) 1_555 1_555 yes
C1 C6 1.399(9) 1_555 1_555 yes
C2 C3 1.373(10) 1_555 1_555 yes
C3 C4 1.376(9) 1_555 1_555 yes
C4 C5 1.371(9) 1_555 1_555 yes
C5 C6 1.395(8) 1_555 1_555 yes
C6 C7 1.486(8) 1_555 1_555 yes
C9 C10 1.374(8) 1_555 1_555 yes
C10 C11 1.379(9) 1_555 1_555 yes
C11 C12 1.376(9) 1_555 1_555 yes
C12 C13 1.388(9) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
CU1 S1 2.595(2) 1_555 2_766 ?
CL1 C13 3.450(7) 1_555 2_767 ?
CL1 C12 3.588(7) 1_555 1_665 ?
CL2 N3 3.052(5) 1_555 2_767 ?
CL2 C9 3.299(6) 1_555 1_655 ?
CL2 N2 3.384(5) 1_555 1_655 ?
CL2 N3 3.451(5) 1_555 1_655 ?
S1 C3 3.581(7) 1_555 1_545 ?
O1 C10 3.236(8) 1_555 2_666 ?
O1 C13 3.258(8) 1_555 2_667 ?
O1 C11 3.440(9) 1_555 2_666 ?
N1 C4 3.407(8) 1_555 2_777 ?
N1 C3 3.466(8) 1_555 2_777 ?
C1 C2 3.349(9) 1_555 2_776 ?
C1 C5 3.443(9) 1_555 2_777 ?
C1 C1 3.55(1) 1_555 2_776 ?
C3 C7 3.426(9) 1_555 2_777 ?
C5 C6 3.577(8) 1_555 2_777 ?
C6 C6 3.56(1) 1_555 2_777 ?
