#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502130.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_4502130
loop_
_publ_author_name
'Ge, Ying-Ying'
'Li, Guo-Bi'
'Fang, Hua-Cai'
'Zhan, Xu-Lin'
'Gu, Zhi-Gang'
'Chen, Jin-Hao'
'Sun, Feng'
'Cai, Yue-Peng'
'Thallapally, Praveen K.'
_publ_section_title
;
 Auxiliary Ligand-Dependent Assembly of Several Ni/Ni−Cd Compounds
 with N2O2Donor Tetradentate Symmetrical Schiff Base Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4987
_journal_paper_doi               10.1021/cg101082t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C14 H18 Cd N4 Ni O2 S2'
_chemical_formula_sum            'C14 H18 Cd N4 Ni O2 S2'
_chemical_formula_weight         509.55
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.207(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1062(18)
_cell_length_b                   13.8465(14)
_cell_length_c                   8.1502(8)
_cell_measurement_reflns_used    1777
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.54
_cell_volume                     1811.6(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4850
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.7569
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.6965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                1275
_reflns_number_total             1571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101082t_si_008.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Ni1 Ni 0.5000 0.60079(4) 0.2500 0.03141(19) Uani 1 2 d S
Cd1 Cd 0.5000 0.85471(3) 0.2500 0.04444(17) Uani 1 2 d S
S1 S 0.40317(8) 1.16423(7) -0.06070(14) 0.0553(3) Uani 1 1 d .
O1 O 0.43486(15) 0.70156(17) 0.1236(3) 0.0385(6) Uani 1 1 d .
N1 N 0.4294(2) 0.5030(2) 0.1281(3) 0.0383(7) Uani 1 1 d .
N2 N 0.4216(3) 0.9787(3) 0.0808(5) 0.0663(11) Uani 1 1 d .
C1 C 0.3302(3) 0.7827(3) -0.1047(6) 0.0785(17) Uani 1 1 d .
H1A H 0.2804 0.7687 -0.2012 0.118 Uiso 1 1 calc R
H1B H 0.3707 0.8113 -0.1474 0.118 Uiso 1 1 calc R
H1C H 0.3177 0.8269 -0.0265 0.118 Uiso 1 1 calc R
C2 C 0.3647(3) 0.6911(3) -0.0092(4) 0.0478(10) Uani 1 1 d .
C3 C 0.3262(3) 0.6057(3) -0.0621(5) 0.0580(12) Uani 1 1 d .
H3 H 0.2741 0.6075 -0.1497 0.070 Uiso 1 1 calc R
C4 C 0.3577(3) 0.5144(3) 0.0033(5) 0.0461(10) Uani 1 1 d .
C5 C 0.3049(3) 0.4284(3) -0.0819(6) 0.0698(14) Uani 1 1 d .
H5A H 0.3317 0.3932 -0.1491 0.105 Uiso 1 1 calc R
H5B H 0.2513 0.4502 -0.1574 0.105 Uiso 1 1 calc R
H5C H 0.2981 0.3870 0.0068 0.105 Uiso 1 1 calc R
C6 C 0.4617(3) 0.4055(3) 0.1755(6) 0.0633(13) Uani 1 1 d .
H6A H 0.4204 0.3670 0.2026 0.076 Uiso 1 1 calc R
H6B H 0.4716 0.3760 0.0766 0.076 Uiso 1 1 calc R
C7 C 0.4141(2) 1.0545(3) 0.0226(5) 0.0458(10) Uani 1 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N1 Ni1 N1 86.42(18) . 2_655
N1 Ni1 O1 176.32(13) . 2_655
N1 Ni1 O1 95.50(12) 2_655 2_655
N1 Ni1 O1 95.50(12) . .
N1 Ni1 O1 176.32(13) 2_655 .
O1 Ni1 O1 82.75(14) 2_655 .
N2 Cd1 N2 84.4(2) 2_655 .
N2 Cd1 O1 167.63(11) 2_655 .
N2 Cd1 O1 107.76(12) . .
N2 Cd1 O1 107.76(12) 2_655 2_655
N2 Cd1 O1 167.63(11) . 2_655
O1 Cd1 O1 60.19(10) . 2_655
N2 Cd1 S1 94.03(10) 2_655 5_675
N2 Cd1 S1 94.41(10) . 5_675
O1 Cd1 S1 87.37(7) . 5_675
O1 Cd1 S1 82.75(6) 2_655 5_675
N2 Cd1 S1 94.41(10) 2_655 6_576
N2 Cd1 S1 94.03(10) . 6_576
O1 Cd1 S1 82.75(6) . 6_576
O1 Cd1 S1 87.37(7) 2_655 6_576
S1 Cd1 S1 168.59(5) 5_675 6_576
C7 S1 Cd1 98.31(15) . 5_675
C2 O1 Ni1 125.1(2) . .
C2 O1 Cd1 126.4(2) . .
Ni1 O1 Cd1 108.53(10) . .
C4 N1 C6 119.1(3) . .
C4 N1 Ni1 126.3(3) . .
C6 N1 Ni1 114.6(2) . .
C7 N2 Cd1 152.7(4) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 124.3(4) . .
O1 C2 C1 114.6(4) . .
C3 C2 C1 121.0(4) . .
C2 C3 C4 125.9(4) . .
C2 C3 H3 117.0 . .
C4 C3 H3 117.0 . .
N1 C4 C3 122.6(3) . .
N1 C4 C5 121.0(4) . .
C3 C4 C5 116.4(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C6 C6 N1 111.9(2) 2_655 .
C6 C6 H6A 109.2 2_655 .
N1 C6 H6A 109.2 . .
C6 C6 H6B 109.2 2_655 .
N1 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N2 C7 S1 179.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.857(3) .
Ni1 N1 1.857(3) 2_655
Ni1 O1 1.859(2) 2_655
Ni1 O1 1.859(2) .
Cd1 N2 2.317(4) 2_655
Cd1 N2 2.317(4) .
Cd1 O1 2.451(2) .
Cd1 O1 2.451(2) 2_655
Cd1 S1 2.6378(12) 5_675
Cd1 S1 2.6378(12) 6_576
S1 C7 1.649(4) .
S1 Cd1 2.6378(12) 5_675
O1 C2 1.317(4) .
N1 C4 1.304(5) .
N1 C6 1.459(5) .
N2 C7 1.141(5) .
C1 C2 1.498(6) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.349(6) .
C3 C4 1.406(6) .
C3 H3 0.9300 .
C4 C5 1.511(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C6 1.446(8) 2_655
C6 H6A 0.9700 .
C6 H6B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Ni1 O1 C2 -2.0(3) . .
N1 Ni1 O1 C2 119.4(17) 2_655 .
O1 Ni1 O1 C2 -178.8(4) 2_655 .
N1 Ni1 O1 Cd1 176.74(12) . .
N1 Ni1 O1 Cd1 -61.9(17) 2_655 .
O1 Ni1 O1 Cd1 0.0 2_655 .
N2 Cd1 O1 C2 165.0(5) 2_655 .
N2 Cd1 O1 C2 -4.3(3) . .
O1 Cd1 O1 C2 178.7(4) 2_655 .
S1 Cd1 O1 C2 -98.1(3) 5_675 .
S1 Cd1 O1 C2 87.6(3) 6_576 .
N2 Cd1 O1 Ni1 -13.7(6) 2_655 .
N2 Cd1 O1 Ni1 176.94(13) . .
O1 Cd1 O1 Ni1 0.0 2_655 .
S1 Cd1 O1 Ni1 83.15(10) 5_675 .
S1 Cd1 O1 Ni1 -91.13(10) 6_576 .
N1 Ni1 N1 C4 -179.6(4) 2_655 .
O1 Ni1 N1 C4 58.8(18) 2_655 .
O1 Ni1 N1 C4 -2.7(3) . .
N1 Ni1 N1 C6 -2.6(2) 2_655 .
O1 Ni1 N1 C6 -124.3(17) 2_655 .
O1 Ni1 N1 C6 174.2(3) . .
N2 Cd1 N2 C7 31.9(7) 2_655 .
O1 Cd1 N2 C7 -150.4(7) . .
O1 Cd1 N2 C7 -137.9(7) 2_655 .
S1 Cd1 N2 C7 -61.8(8) 5_675 .
S1 Cd1 N2 C7 125.9(8) 6_576 .
Ni1 O1 C2 C3 6.4(6) . .
Cd1 O1 C2 C3 -172.1(3) . .
Ni1 O1 C2 C1 -171.9(3) . .
Cd1 O1 C2 C1 9.6(5) . .
O1 C2 C3 C4 -6.4(7) . .
C1 C2 C3 C4 171.8(5) . .
C6 N1 C4 C3 -173.4(4) . .
Ni1 N1 C4 C3 3.4(6) . .
C6 N1 C4 C5 5.1(6) . .
Ni1 N1 C4 C5 -178.1(3) . .
C2 C3 C4 N1 1.2(7) . .
C2 C3 C4 C5 -177.4(5) . .
C4 N1 C6 C6 -175.6(5) . 2_655
Ni1 N1 C6 C6 7.2(7) . 2_655
Cd1 N2 C7 S1 -80(81) . .
Cd1 S1 C7 N2 142(100) 5_675 .
