#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008594.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_7008594
loop_
_publ_author_name
'Kumar Singh, Akhilesh'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Structure and properties of bivalent nickel and copper complexes with
 pyrazine-amide-thioether coordination: stabilization of trivalent
 nickel.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2886
_journal_page_last               2891
_journal_paper_doi               10.1039/b504893a
_journal_year                    2005
_chemical_formula_moiety         'C25 H20 Cl2 Cu N6 O2 S2'
_chemical_formula_sum            'C25 H20 Cl2 Cu N6 O2 S2'
_chemical_formula_weight         635.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.243(5)
_cell_length_b                   13.823(5)
_cell_length_c                   16.083(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2499.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15686
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.7819
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0360
_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)+(0.0523P)²+1.6985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2680
_reflns_number_total             3088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504893a.txt
_cod_data_source_block           21aprcm
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7008594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.2500 0.0000 0.33981(2) 0.01211(11) Uani 1 2 d S . .
Cl1 Cl 0.63904(5) -0.32374(5) 0.18479(4) 0.02961(15) Uani 1 1 d . . .
S1 S 0.13020(4) 0.07887(4) 0.45129(3) 0.01398(12) Uani 1 1 d . . .
O1 O 0.54135(13) 0.16846(11) 0.32218(9) 0.0199(3) Uani 1 1 d . . .
N1 N 0.38291(14) -0.03347(12) 0.24543(10) 0.0142(3) Uani 1 1 d . . .
N2 N 0.57664(17) -0.03690(15) 0.13714(12) 0.0239(4) Uani 1 1 d . . .
N3 N 0.34534(14) 0.11987(12) 0.34518(10) 0.0124(3) Uani 1 1 d . . .
C1 C 0.39539(18) -0.10330(15) 0.18931(13) 0.0185(4) Uani 1 1 d . . .
H1 H 0.3390 -0.1524 0.1864 0.022 Uiso 1 1 calc R . .
C2 C 0.4919(2) -0.10406(16) 0.13464(14) 0.0215(5) Uani 1 1 d . . .
H2 H 0.4972 -0.1531 0.0952 0.026 Uiso 1 1 calc R . .
C3 C 0.56454(19) 0.03115(16) 0.19521(13) 0.0192(4) Uani 1 1 d . . .
H3 H 0.6230 0.0784 0.1999 0.023 Uiso 1 1 calc R . .
C4 C 0.46775(17) 0.03422(14) 0.24907(12) 0.0134(4) Uani 1 1 d . . .
C5 C 0.45431(17) 0.11562(15) 0.31038(12) 0.0144(4) Uani 1 1 d . . .
C6 C 0.31467(17) 0.19693(14) 0.39899(12) 0.0127(4) Uani 1 1 d . . .
C7 C 0.37348(17) 0.28709(14) 0.39952(12) 0.0149(4) Uani 1 1 d . . .
H7 H 0.4373 0.2974 0.3638 0.018 Uiso 1 1 calc R . .
C8 C 0.33760(18) 0.36035(15) 0.45247(13) 0.0170(4) Uani 1 1 d . . .
H8 H 0.3781 0.4190 0.4519 0.020 Uiso 1 1 calc R . .
C9 C 0.24200(19) 0.34807(15) 0.50668(13) 0.0175(4) Uani 1 1 d . . .
H9 H 0.2189 0.3976 0.5423 0.021 Uiso 1 1 calc R . .
C10 C 0.18222(18) 0.26067(14) 0.50632(12) 0.0152(4) Uani 1 1 d . . .
H10 H 0.1182 0.2514 0.5420 0.018 Uiso 1 1 calc R . .
C11 C 0.21679(17) 0.18626(14) 0.45310(12) 0.0123(4) Uani 1 1 d . . .
C12 C 0.18404(18) 0.01165(14) 0.54086(12) 0.0147(4) Uani 1 1 d . . .
H12A H 0.1661 0.0486 0.5906 0.018 Uiso 1 1 calc R . .
H12B H 0.1401 -0.0486 0.5443 0.018 Uiso 1 1 calc R . .
C1SA C 0.71610(16) -0.2319(2) 0.22761(18) 0.0216(10) Uani 0.50 1 d PD . .
H1S H 0.7201 -0.1870 0.1813 0.050 Uiso 0.50 1 d PD . .
H2S H 0.7931 -0.2632 0.2315 0.050 Uiso 0.50 1 d PD . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N3 Cu N3 174.99(9) 2 . ?
N3 Cu N1 80.59(7) 2 2 ?
N3 Cu N1 102.97(7) . 2 ?
N3 Cu N1 102.97(7) 2 . ?
N3 Cu N1 80.59(7) . . ?
N1 Cu N1 91.73(9) 2 . ?
N3 Cu S1 83.97(5) 2 2 ?
N3 Cu S1 92.42(5) . 2 ?
N1 Cu S1 164.55(5) 2 2 ?
N1 Cu S1 92.16(5) . 2 ?
N3 Cu S1 92.42(5) 2 . ?
N3 Cu S1 83.97(5) . . ?
N1 Cu S1 92.16(5) 2 . ?
N1 Cu S1 164.55(5) . . ?
S1 Cu S1 88.05(3) 2 . ?
C1SA Cl1 C1SA 28.60(6) . 3_545 ?
C11 S1 C12 103.40(9) . . ?
C11 S1 Cu 94.66(7) . . ?
C12 S1 Cu 99.58(7) . . ?
C1 N1 C4 117.55(18) . . ?
C1 N1 Cu 134.38(14) . . ?
C4 N1 Cu 108.06(13) . . ?
C2 N2 C3 116.14(19) . . ?
C5 N3 C6 120.54(17) . . ?
C5 N3 Cu 116.00(14) . . ?
C6 N3 Cu 121.73(13) . . ?
N1 C1 C2 121.0(2) . . ?
N2 C2 C1 122.1(2) . . ?
N2 C3 C4 122.5(2) . . ?
N1 C4 C3 120.61(19) . . ?
N1 C4 C5 118.71(17) . . ?
C3 C4 C5 120.64(18) . . ?
O1 C5 N3 129.06(19) . . ?
O1 C5 C4 117.60(18) . . ?
N3 C5 C4 113.34(17) . . ?
C11 C6 C7 117.01(18) . . ?
C11 C6 N3 119.26(17) . . ?
C7 C6 N3 123.67(18) . . ?
C8 C7 C6 120.92(19) . . ?
C7 C8 C9 121.37(19) . . ?
C10 C9 C8 118.59(19) . . ?
C9 C10 C11 120.80(19) . . ?
C10 C11 C6 121.29(18) . . ?
C10 C11 S1 118.32(15) . . ?
C6 C11 S1 120.33(15) . . ?
C12 C12 S1 115.71(10) 2 . ?
C1SA C1SA Cl1 84.6(5) 3_545 . ?
C1SA C1SA Cl1 66.8(5) 3_545 3_545 ?
Cl1 C1SA Cl1 112.92(10) . 3_545 ?
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
Cu N3 1.9754(18) 2 ?
Cu N3 1.9754(18) . ?
Cu N1 2.1797(18) 2 ?
Cu N1 2.1797(18) . ?
Cu S1 2.4934(8) 2 ?
Cu S1 2.4934(8) . ?
Cl1 C1SA 1.684(4) . ?
Cl1 C1SA 1.824(3) 3_545 ?
S1 C11 1.776(2) . ?
S1 C12 1.818(2) . ?
O1 C5 1.236(3) . ?
N1 C1 1.329(3) . ?
N1 C4 1.337(3) . ?
N2 C2 1.331(3) . ?
N2 C3 1.333(3) . ?
N3 C5 1.348(3) . ?
N3 C6 1.415(2) . ?
C1 C2 1.397(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.504(3) . ?
C6 C11 1.411(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.383(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.393(3) . ?
C12 C12 1.518(4) 2 ?
C1SA C1SA 0.877(2) 3_545 ?
C1SA Cl1 1.824(3) 3_545 ?
