#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:13:48 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041680.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_7041680
loop_
_publ_author_name
'Purkait, Suranjana'
'Aullón, Gabriel'
'Zangrando, Ennio'
'Chakraborty, Prateeti'
_publ_section_title
;
 Group 12 metal complexes of
 (2-piperazine-1-yl-ethyl)-pyridin-2-yl-methylene-amine: rare
 participation of terminal piperazine N in coordination leads to
 structural diversity.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2184
_journal_page_last               2195
_journal_paper_doi               10.1039/c6dt04578b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C15 H22 Cd N6 O S2'
_chemical_formula_sum            'C15 H22 Cd N6 O S2'
_chemical_formula_weight         478.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.425(2)
_cell_angle_beta                 101.331(2)
_cell_angle_gamma                118.210(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3497(4)
_cell_length_b                   8.4147(4)
_cell_length_c                   16.2518(7)
_cell_measurement_reflns_used    1342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.45
_cell_volume                     979.94(8)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI 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  0.0289
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14685
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_min         1.287
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0405
_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)+(0.0443P)²+1.9504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4228
_reflns_number_total             4841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04578b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041680--7041682.cif.
;
_cod_database_code               7041680
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd Cd 0.47873(4) 0.39360(4) 0.76250(2) 0.03653(10) Uani 1 1 d . .
N1 N 0.5988(5) 0.4223(5) 0.6391(2) 0.0405(7) Uani 1 1 d . .
N2 N 0.7826(5) 0.6582(4) 0.7850(2) 0.0362(7) Uani 1 1 d . .
N3 N 0.6772(4) 0.9178(4) 0.8532(2) 0.0330(6) Uani 1 1 d . .
N4 N 0.6187(5) 1.2319(5) 0.8293(2) 0.0365(7) Uani 1 1 d . .
H4N H 0.686(7) 1.297(7) 0.860(3) 0.044 Uiso 1 1 d . U
C1 C 0.5172(7) 0.3067(7) 0.5683(3) 0.0490(10) Uani 1 1 d . .
H1 H 0.4067 0.2000 0.5667 0.059 Uiso 1 1 calc R U
C2 C 0.5915(8) 0.3404(8) 0.4969(3) 0.0614(13) Uani 1 1 d . .
H2 H 0.5337 0.2562 0.4489 0.074 Uiso 1 1 calc R U
C3 C 0.7498(8) 0.4982(9) 0.4987(3) 0.0627(14) Uani 1 1 d . .
H3 H 0.8003 0.5243 0.4512 0.075 Uiso 1 1 calc R U
C4 C 0.8354(7) 0.6192(8) 0.5706(3) 0.0543(12) Uani 1 1 d . .
H4 H 0.9434 0.7284 0.5722 0.065 Uiso 1 1 calc R U
C5 C 0.7586(6) 0.5765(6) 0.6406(3) 0.0419(9) Uani 1 1 d . .
C6 C 0.8487(6) 0.6962(6) 0.7202(3) 0.0409(9) Uani 1 1 d . .
H6 H 0.9588 0.8041 0.7230 0.049 Uiso 1 1 calc R U
C7 C 0.8917(6) 0.7829(6) 0.8636(3) 0.0439(9) Uani 1 1 d . .
H7A H 0.9916 0.8932 0.8507 0.053 Uiso 1 1 calc R U
H7B H 0.9477 0.7264 0.9023 0.053 Uiso 1 1 calc R U
C8 C 0.7708(6) 0.8303(6) 0.9054(3) 0.0417(9) Uani 1 1 d . .
H8A H 0.6764 0.7199 0.9213 0.050 Uiso 1 1 calc R U
H8B H 0.8478 0.9106 0.9570 0.050 Uiso 1 1 calc R U
C9 C 0.4874(6) 1.0692(6) 0.8599(3) 0.0435(9) Uani 1 1 d . .
H9A H 0.3899 0.9889 0.8124 0.052 Uiso 1 1 calc R U
H9B H 0.4293 1.1033 0.8977 0.052 Uiso 1 1 calc R U
C10 C 0.5809(7) 0.9691(6) 0.9059(3) 0.0429(9) Uani 1 1 d . .
H10A H 0.6704 1.0456 0.9563 0.051 Uiso 1 1 calc R U
H10B H 0.4877 0.8605 0.9235 0.051 Uiso 1 1 calc R U
C11 C 0.8160(6) 1.0850(6) 0.8259(3) 0.0431(9) Uani 1 1 d . .
H11A H 0.8778 1.0537 0.7891 0.052 Uiso 1 1 calc R U
H11B H 0.9099 1.1634 0.8749 0.052 Uiso 1 1 calc R U
C12 C 0.7214(6) 1.1847(6) 0.7793(3) 0.0452(10) Uani 1 1 d . .
H12A H 0.8153 1.2951 0.7632 0.054 Uiso 1 1 calc R U
H12B H 0.6357 1.1092 0.7279 0.054 Uiso 1 1 calc R U
S1 S -0.1351(2) 0.1002(3) 0.58571(11) 0.0775(4) Uani 1 1 d . .
S2 S 0.17365(18) 0.52771(18) 0.95799(8) 0.0526(3) Uani 1 1 d . .
N5 N 0.2040(6) 0.1684(6) 0.6869(3) 0.0655(12) Uani 1 1 d . .
N6 N 0.3638(6) 0.4035(6) 0.8775(3) 0.0582(10) Uani 1 1 d . .
C13 C 0.0626(7) 0.1401(6) 0.6446(3) 0.0502(11) Uani 1 1 d . .
C14 C 0.2864(6) 0.4548(6) 0.9116(3) 0.0436(9) Uani 1 1 d . .
O1 O 0.4174(4) 0.6417(4) 0.72544(19) 0.0442(7) Uani 1 1 d . .
H1A H 0.4933 0.7331 0.7615 0.066 Uiso 1 1 d R U
C15 C 0.2359(7) 0.6244(8) 0.7185(3) 0.0578(13) Uani 1 1 d . .
H15A H 0.2150 0.6332 0.7740 0.087 Uiso 1 1 calc R U
H15B H 0.1428 0.5087 0.6882 0.087 Uiso 1 1 calc R U
H15C H 0.2282 0.7196 0.6888 0.087 Uiso 1 1 calc R U
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
N5 Cd N6 94.25(17) . .
N5 Cd N4 101.96(16) . 1_545
N6 Cd N4 90.83(14) . 1_545
N5 Cd N1 88.12(15) . .
N6 Cd N1 171.97(14) . .
N4 Cd N1 96.18(12) 1_545 .
N5 Cd N2 156.52(15) . .
N6 Cd N2 106.39(15) . .
N4 Cd N2 89.05(12) 1_545 .
N1 Cd N2 69.95(12) . .
N5 Cd O1 96.49(15) . .
N6 Cd O1 84.26(13) . .
N4 Cd O1 161.21(12) 1_545 .
N1 Cd O1 87.86(11) . .
N2 Cd O1 75.08(10) . .
C1 N1 C5 118.2(4) . .
C1 N1 Cd 126.2(3) . .
C5 N1 Cd 115.4(3) . .
C6 N2 C7 117.7(4) . .
C6 N2 Cd 114.7(3) . .
C7 N2 Cd 127.6(3) . .
C10 N3 C8 107.6(3) . .
C10 N3 C11 108.2(3) . .
C8 N3 C11 110.4(3) . .
C9 N4 C12 109.6(3) . .
C9 N4 Cd 112.6(3) . 1_565
C12 N4 Cd 114.8(3) . 1_565
C9 N4 H4N 114(5) . .
C12 N4 H4N 104(5) . .
Cd N4 H4N 101(4) 1_565 .
N1 C1 C2 122.3(5) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 118.8(5) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 119.0(5) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 121.8(4) . .
N1 C5 C6 116.9(4) . .
C4 C5 C6 121.3(4) . .
N2 C6 C5 122.2(4) . .
N2 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
N2 C7 C8 111.5(3) . .
N2 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N2 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
N3 C8 C7 114.9(3) . .
N3 C8 H8A 108.5 . .
C7 C8 H8A 108.5 . .
N3 C8 H8B 108.5 . .
C7 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
N4 C9 C10 112.2(4) . .
N4 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
N4 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
N3 C10 C9 112.3(3) . .
N3 C10 H10A 109.1 . .
C9 C10 H10A 109.1 . .
N3 C10 H10B 109.1 . .
C9 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
N3 C11 C12 110.3(3) . .
N3 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
N3 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N4 C12 C11 113.4(4) . .
N4 C12 H12A 108.9 . .
C11 C12 H12A 108.9 . .
N4 C12 H12B 108.9 . .
C11 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C13 N5 Cd 142.8(4) . .
C14 N6 Cd 149.4(4) . .
N5 C13 S1 179.8(5) . .
N6 C14 S2 178.7(4) . .
C15 O1 Cd 121.4(3) . .
C15 O1 H1A 106.9 . .
Cd O1 H1A 107.4 . .
O1 C15 H15A 109.5 . .
O1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N5 2.261(5) .
Cd N6 2.280(4) .
Cd N4 2.328(3) 1_545
Cd N1 2.377(3) .
Cd N2 2.411(3) .
Cd O1 2.427(3) .
N1 C1 1.336(6) .
N1 C5 1.347(6) .
N2 C6 1.258(5) .
N2 C7 1.477(5) .
N3 C10 1.469(5) .
N3 C8 1.472(5) .
N3 C11 1.480(5) .
N4 C9 1.459(5) .
N4 C12 1.464(5) .
N4 Cd 2.328(3) 1_565
N4 H4N 0.68(5) .
C1 C2 1.391(7) .
C1 H1 0.9300 .
C2 C3 1.355(8) .
C2 H2 0.9300 .
C3 C4 1.371(8) .
C3 H3 0.9300 .
C4 C5 1.382(6) .
C4 H4 0.9300 .
C5 C6 1.461(6) .
C6 H6 0.9300 .
C7 C8 1.513(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.510(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.517(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
S1 C13 1.613(6) .
S2 C14 1.628(4) .
N5 C13 1.156(7) .
N6 C14 1.145(6) .
O1 C15 1.434(5) .
O1 H1A 0.8500 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
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
O1 H1A N3 0.85 1.95 2.795(4) 171.4
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
C5 N1 C1 C2 0.1(7) .
Cd N1 C1 C2 175.5(3) .
N1 C1 C2 C3 -1.7(8) .
C1 C2 C3 C4 1.3(8) .
C2 C3 C4 C5 0.6(8) .
C1 N1 C5 C4 1.9(6) .
Cd N1 C5 C4 -174.0(3) .
C1 N1 C5 C6 -177.4(4) .
Cd N1 C5 C6 6.7(4) .
C3 C4 C5 N1 -2.3(7) .
C3 C4 C5 C6 177.0(4) .
C7 N2 C6 C5 176.0(3) .
Cd N2 C6 C5 -7.2(5) .
N1 C5 C6 N2 0.4(6) .
C4 C5 C6 N2 -178.8(4) .
C6 N2 C7 C8 132.3(4) .
Cd N2 C7 C8 -44.0(4) .
C10 N3 C8 C7 -174.9(4) .
C11 N3 C8 C7 -57.0(4) .
N2 C7 C8 N3 -59.1(5) .
C12 N4 C9 C10 53.0(5) .
Cd N4 C9 C10 -177.9(3) 1_565
C8 N3 C10 C9 177.1(4) .
C11 N3 C10 C9 57.8(5) .
N4 C9 C10 N3 -57.1(5) .
C10 N3 C11 C12 -57.0(4) .
C8 N3 C11 C12 -174.5(3) .
C9 N4 C12 C11 -54.0(5) .
Cd N4 C12 C11 178.1(3) 1_565
N3 C11 C12 N4 57.2(5) .
