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#$Date: 2022-11-30 10:16:01 +0200 (Wed, 30 Nov 2022) $
#$Revision: 279639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106299.cif $
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#
# 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.
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data_8106299
loop_
_publ_author_name
'Zhang, Ning'
'Su, Meijie'
'Xu, Gaoyuan'
'Li, Huijun'
_publ_section_title
;
 Crystal structure of
 bis(N-(1-(pyrazin-2-yl)ethylidene)nicotinohydrazonato-κ3
 N,N′,O)cadmium(II) -- methanol (1/1), C26H28N10O4Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              799
_journal_page_last               800
_journal_paper_doi               10.1515/ncrs-2017-0431
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C13 H14 Cd0.50 N5 O2'
_chemical_formula_sum            'C13 H14 Cd0.5 N5 O2'
_chemical_formula_weight         328.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.596(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.507(4)
_cell_length_b                   16.776(5)
_cell_length_c                   12.151(3)
_cell_measurement_reflns_used    4533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     2802.8(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7050
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.4486
_exptl_absorpt_correction_T_min  0.3658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0374P)²+3.5345P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2307
_reflns_number_total             2474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0431_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C13 H14 Cd0.50 N5 O2'
_cod_database_code               8106299
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.41214(2) 0.2500 0.03854(11) Uani 1 2 d S T P . .
O1 O 0.38337(14) 0.48816(11) 0.13097(15) 0.0493(5) Uani 1 1 d . . . . .
N1 N 0.61917(17) 0.31227(14) 0.23706(19) 0.0483(5) Uani 1 1 d . . . . .
N2 N 0.7502(2) 0.20581(18) 0.1971(3) 0.0715(8) Uani 1 1 d . . . . .
N3 N 0.48666(14) 0.38403(12) 0.06279(17) 0.0353(4) Uani 1 1 d . . . . .
N4 N 0.41315(15) 0.42105(12) -0.02201(18) 0.0379(5) Uani 1 1 d . . . . .
N5 N 0.1476(2) 0.60124(17) -0.0934(2) 0.0632(7) Uani 1 1 d . . . . .
C1 C 0.6858(2) 0.2756(2) 0.3227(3) 0.0645(9) Uani 1 1 d . . . . .
H1 H 0.6891 0.2864 0.3989 0.077 Uiso 1 1 calc R U . . .
C2 C 0.7499(3) 0.2223(2) 0.3024(3) 0.0718(10) Uani 1 1 d . . . . .
H2 H 0.7946 0.1971 0.3651 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6838(2) 0.24277(19) 0.1114(3) 0.0576(7) Uani 1 1 d . . . . .
H3 H 0.6818 0.2321 0.0356 0.069 Uiso 1 1 calc R U . . .
C4 C 0.61728(18) 0.29628(15) 0.1287(2) 0.0402(6) Uani 1 1 d . . . . .
C5 C 0.54229(17) 0.33583(15) 0.0320(2) 0.0384(5) Uani 1 1 d . . . . .
C6 C 0.5351(2) 0.3194(2) -0.0914(2) 0.0549(7) Uani 1 1 d . . . . .
H6A H 0.4808 0.3479 -0.1422 0.082 Uiso 1 1 calc R U . . .
H6B H 0.5262 0.2632 -0.1064 0.082 Uiso 1 1 calc R U . . .
H6C H 0.5938 0.3364 -0.1048 0.082 Uiso 1 1 calc R U . . .
C7 C 0.36656(17) 0.47196(14) 0.0246(2) 0.0361(5) Uani 1 1 d . . . . .
C8 C 0.28466(17) 0.51397(14) -0.0613(2) 0.0369(5) Uani 1 1 d . . . . .
C9 C 0.2676(2) 0.50925(18) -0.1795(2) 0.0476(6) Uani 1 1 d . . . . .
H9 H 0.3070 0.4778 -0.2091 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1919(2) 0.5515(2) -0.2525(3) 0.0586(8) Uani 1 1 d . . . . .
H10 H 0.1796 0.5497 -0.3324 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1345(2) 0.5965(2) -0.2065(3) 0.0627(9) Uani 1 1 d . . . . .
H11 H 0.0837 0.6253 -0.2570 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2225(2) 0.56106(18) -0.0233(3) 0.0503(7) Uani 1 1 d . . . . .
H12 H 0.2339 0.5649 0.0563 0.060 Uiso 1 1 calc R U . . .
O2 O 0.4784(3) 0.1325(3) -0.0114(4) 0.1442(15) Uani 1 1 d . . . . .
H2A H 0.5123 0.1045 -0.0384 0.216 Uiso 1 1 calc R U . . .
C13 C 0.4802(5) 0.1030(4) 0.0939(6) 0.134(2) Uani 1 1 d . . . . .
H13A H 0.5333 0.1265 0.1538 0.201 Uiso 1 1 calc R U . . .
H13B H 0.4884 0.0462 0.0946 0.201 Uiso 1 1 calc R U . . .
H13C H 0.4201 0.1156 0.1073 0.201 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'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd1 O1 110.61(10) 2_655 .
O1 Cd1 N3 124.79(7) 2_655 .
O1 Cd1 N3 70.48(7) . .
O1 Cd1 N3 70.48(7) 2_655 2_655
O1 Cd1 N3 124.79(7) . 2_655
N3 Cd1 N3 156.02(11) . 2_655
O1 Cd1 N1 138.71(7) 2_655 2_655
O1 Cd1 N1 91.58(8) . 2_655
N3 Cd1 N1 94.93(7) . 2_655
N3 Cd1 N1 68.27(7) 2_655 2_655
O1 Cd1 N1 91.58(8) 2_655 .
O1 Cd1 N1 138.71(7) . .
N3 Cd1 N1 68.27(7) . .
N3 Cd1 N1 94.93(7) 2_655 .
N1 Cd1 N1 93.63(12) 2_655 .
C7 O1 Cd1 113.38(15) . .
C1 N1 C4 117.5(2) . .
C1 N1 Cd1 128.4(2) . .
C4 N1 Cd1 114.07(17) . .
C2 N2 C3 116.1(3) . .
C5 N3 N4 118.6(2) . .
C5 N3 Cd1 124.32(17) . .
N4 N3 Cd1 117.11(14) . .
C7 N4 N3 110.6(2) . .
C11 N5 C12 116.8(3) . .
N1 C1 C2 122.0(3) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
N2 C2 C1 121.9(3) . .
N2 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
N2 C3 C4 123.5(3) . .
N2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
N1 C4 C3 119.0(3) . .
N1 C4 C5 118.1(2) . .
C3 C4 C5 122.9(2) . .
N3 C5 C4 115.1(2) . .
N3 C5 C6 124.1(2) . .
C4 C5 C6 120.8(2) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O1 C7 N4 128.1(2) . .
O1 C7 C8 117.8(2) . .
N4 C7 C8 114.1(2) . .
C9 C8 C12 117.4(2) . .
C9 C8 C7 122.8(2) . .
C12 C8 C7 119.7(2) . .
C10 C9 C8 119.0(3) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C11 C10 C9 119.2(3) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
N5 C11 C10 123.4(3) . .
N5 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
N5 C12 C8 124.1(3) . .
N5 C12 H12 117.9 . .
C8 C12 H12 117.9 . .
C13 O2 H2A 109.5 . .
O2 C13 H13A 109.5 . .
O2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2405(18) 2_655
Cd1 O1 2.2405(18) .
Cd1 N3 2.270(2) .
Cd1 N3 2.270(2) 2_655
Cd1 N1 2.448(2) 2_655
Cd1 N1 2.448(2) .
O1 C7 1.267(3) .
N1 C1 1.324(4) .
N1 C4 1.336(3) .
N2 C2 1.310(4) .
N2 C3 1.326(4) .
N3 C5 1.280(3) .
N3 N4 1.373(3) .
N4 C7 1.323(3) .
N5 C11 1.328(4) .
N5 C12 1.331(4) .
C1 C2 1.367(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C5 1.479(4) .
C5 C6 1.496(4) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.486(3) .
C8 C9 1.379(4) .
C8 C12 1.384(4) .
C9 C10 1.369(4) .
C9 H9 0.9300 .
C10 C11 1.368(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
O2 C13 1.364(7) .
O2 H2A 0.8200 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 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
_geom_hbond_site_symmetry_A
O2 H2A N5 0.82 2.27 2.975(5) 144.8 3_545
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N3 N4 C7 -176.4(2) . . . .
Cd1 N3 N4 C7 4.2(2) . . . .
C4 N1 C1 C2 -0.9(5) . . . .
Cd1 N1 C1 C2 -178.1(3) . . . .
C3 N2 C2 C1 -1.0(6) . . . .
N1 C1 C2 N2 1.4(6) . . . .
C2 N2 C3 C4 0.3(5) . . . .
C1 N1 C4 C3 0.2(4) . . . .
Cd1 N1 C4 C3 177.8(2) . . . .
C1 N1 C4 C5 179.1(3) . . . .
Cd1 N1 C4 C5 -3.4(3) . . . .
N2 C3 C4 N1 0.1(5) . . . .
N2 C3 C4 C5 -178.7(3) . . . .
N4 N3 C5 C4 -177.9(2) . . . .
Cd1 N3 C5 C4 1.5(3) . . . .
N4 N3 C5 C6 2.6(4) . . . .
Cd1 N3 C5 C6 -178.1(2) . . . .
N1 C4 C5 N3 1.5(3) . . . .
C3 C4 C5 N3 -179.7(3) . . . .
N1 C4 C5 C6 -178.9(3) . . . .
C3 C4 C5 C6 -0.1(4) . . . .
Cd1 O1 C7 N4 -5.0(3) . . . .
Cd1 O1 C7 C8 174.78(16) . . . .
N3 N4 C7 O1 0.6(3) . . . .
N3 N4 C7 C8 -179.18(19) . . . .
O1 C7 C8 C9 171.1(2) . . . .
N4 C7 C8 C9 -9.1(3) . . . .
O1 C7 C8 C12 -8.0(4) . . . .
N4 C7 C8 C12 171.8(2) . . . .
C12 C8 C9 C10 0.8(4) . . . .
C7 C8 C9 C10 -178.4(3) . . . .
C8 C9 C10 C11 -0.7(5) . . . .
C12 N5 C11 C10 1.8(5) . . . .
C9 C10 C11 N5 -0.6(6) . . . .
C11 N5 C12 C8 -1.8(5) . . . .
C9 C8 C12 N5 0.5(4) . . . .
C7 C8 C12 N5 179.7(3) . . . .
