#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:20:11 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281455 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/61/7246198.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_7246198
loop_
_publ_author_name
'Das, Lakshmi Kanta'
'Bhunia, Pradip'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Ghosh, Ashutosh'
_publ_section_title
;
 Influence of non-covalent interactions on the coordination geometry of
 Ni(ii) in Ni(ii)--M(ii) complexes (M = Zn and Hg) with a salen-type N2O2
 Schiff base ligand and thiocyanate ion as the coligand
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1393
_journal_page_last               1402
_journal_paper_doi               10.1039/D2CE01632J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C19 H16 N4 Ni O2 S2 Zn'
_chemical_formula_weight         520.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-12-01 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   14.866(5)
_cell_length_b                   16.411(5)
_cell_length_c                   17.012(5)
_cell_measurement_reflns_used    27568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.394
_cell_measurement_theta_min      2.202
_cell_volume                     4150(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27568
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       RECTANGULAR
_exptl_crystal_F_000             2598
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0283
_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)+(0.0300P)²+1.8253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2964
_reflns_number_total             3805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01632j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7246198--7246199.cif.
;
_cod_database_code               7246198
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.760
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Zn1 Zn 0.30905(2) 0.15731(2) 0.77821(2) 0.03614(10) Uani 1 1 d . . . . .
Ni1 Ni 0.18087(2) 0.02568(2) 0.83356(2) 0.03836(11) Uani 1 1 d . . . . .
S1 S 0.30682(5) -0.07828(5) 0.81316(5) 0.0517(2) Uani 1 1 d . . . . .
S2 S 0.07447(5) 0.15372(5) 0.87031(5) 0.0554(2) Uani 1 1 d . . . . .
N4 N 0.27035(17) 0.26944(14) 0.79023(15) 0.0503(6) Uani 1 1 d . . . . .
N3 N 0.42464(17) 0.15058(16) 0.72651(16) 0.0557(7) Uani 1 1 d . . . . .
O2 O 0.28301(11) 0.09580(10) 0.87426(10) 0.0365(4) Uani 1 1 d . . . . .
O1 O 0.21858(12) 0.08381(11) 0.73504(10) 0.0398(4) Uani 1 1 d . . . . .
N2 N 0.15820(15) -0.01666(14) 0.94242(14) 0.0438(6) Uani 1 1 d . . . . .
C18 C 0.48742(19) 0.15130(16) 0.68700(17) 0.0417(7) Uani 1 1 d . . . . .
C19 C 0.23812(18) 0.33222(17) 0.79964(15) 0.0385(6) Uani 1 1 d . . . . .
C17 C 0.29914(17) 0.11803(16) 0.94825(15) 0.0370(6) Uani 1 1 d . . . . .
N1 N 0.08178(14) -0.03166(13) 0.77551(15) 0.0427(6) Uani 1 1 d . . . . .
C1 C 0.17245(17) 0.09371(16) 0.66871(15) 0.0382(6) Uani 1 1 d . . . . .
C8 C 0.03226(19) -0.09833(19) 0.8142(2) 0.0572(8) Uani 1 1 d . . . . .
H8A H 0.065780 -0.148602 0.807749 0.069 Uiso 1 1 calc R U . . .
H8B H -0.025402 -0.105138 0.788324 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2775(2) 0.10581(19) 1.08865(17) 0.0571(9) Uani 1 1 d . . . . .
H13 H 0.249223 0.081275 1.131301 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3614(2) 0.17930(17) 0.96378(17) 0.0475(7) Uani 1 1 d . . . . .
H16 H 0.390037 0.205144 0.922073 0.057 Uiso 1 1 calc R U . . .
C6 C 0.09414(18) 0.04863(18) 0.65390(17) 0.0453(7) Uani 1 1 d . . . . .
C12 C 0.25538(19) 0.08015(16) 1.01185(16) 0.0419(7) Uani 1 1 d . . . . .
C11 C 0.1925(2) 0.01352(19) 1.00477(19) 0.0463(7) Uani 1 1 d . . . . .
C15 C 0.3814(2) 0.20247(19) 1.03960(19) 0.0597(9) Uani 1 1 d . . . . .
H15 H 0.423665 0.243201 1.048538 0.072 Uiso 1 1 calc R U . . .
C2 C 0.2030(2) 0.14815(18) 0.61192(17) 0.0522(8) Uani 1 1 d . . . . .
H2 H 0.254436 0.178770 0.621658 0.063 Uiso 1 1 calc R U . . .
C7 C 0.05590(19) -0.01190(19) 0.70657(19) 0.0476(7) Uani 1 1 d . . . . .
C5 C 0.0504(2) 0.0602(2) 0.5814(2) 0.0659(10) Uani 1 1 d . . . . .
H5 H -0.001592 0.030754 0.570717 0.079 Uiso 1 1 calc R U . . .
C9 C 0.0166(2) -0.0837(2) 0.9010(2) 0.0669(10) Uani 1 1 d . . . . .
H9A H -0.010455 -0.030289 0.907391 0.080 Uiso 1 1 calc R U . . .
H9B H -0.026360 -0.123641 0.919868 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3394(3) 0.1658(2) 1.10185(19) 0.0631(9) Uani 1 1 d . . . . .
H14 H 0.352899 0.181748 1.152974 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0821(2) 0.1134(3) 0.5263(2) 0.0786(11) Uani 1 1 d . . . . .
H4 H 0.052139 0.119664 0.478699 0.094 Uiso 1 1 calc R U . . .
C10 C 0.0996(2) -0.08800(19) 0.95161(19) 0.0594(9) Uani 1 1 d . . . . .
H10A H 0.081592 -0.092474 1.006251 0.071 Uiso 1 1 calc R U . . .
H10B H 0.133190 -0.136703 0.938159 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1583(3) 0.1575(2) 0.54151(19) 0.0693(10) Uani 1 1 d . . . . .
H3 H 0.180036 0.193858 0.504160 0.083 Uiso 1 1 calc R U . . .
H11 H 0.1751(18) -0.0085(18) 1.0547(18) 0.054(9) Uiso 1 1 d . . . . .
H7 H 0.005(2) -0.0392(17) 0.6840(16) 0.052(8) Uiso 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'
S S 0.1246 0.1234 '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'
Zn Zn 0.2839 1.4301 '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 Zn1 N4 111.47(11) . . ?
N3 Zn1 O1 113.97(10) . . ?
N4 Zn1 O1 114.97(9) . . ?
N3 Zn1 O2 121.71(9) . . ?
N4 Zn1 O2 110.02(9) . . ?
O1 Zn1 O2 81.90(7) . . ?
N3 Zn1 Ni1 131.26(8) . . ?
N4 Zn1 Ni1 117.20(8) . . ?
O1 Zn1 Ni1 40.75(5) . . ?
O2 Zn1 Ni1 41.36(5) . . ?
N2 Ni1 N1 99.69(10) . . ?
N2 Ni1 O1 169.00(9) . . ?
N1 Ni1 O1 90.97(9) . . ?
N2 Ni1 O2 90.41(9) . . ?
N1 Ni1 O2 169.64(9) . . ?
O1 Ni1 O2 78.83(7) . . ?
N2 Ni1 S1 90.98(7) . . ?
N1 Ni1 S1 99.08(7) . . ?
O1 Ni1 S1 89.96(6) . . ?
O2 Ni1 S1 82.91(6) . . ?
N2 Ni1 S2 87.56(7) . . ?
N1 Ni1 S2 92.80(7) . . ?
O1 Ni1 S2 89.26(6) . . ?
O2 Ni1 S2 85.30(6) . . ?
S1 Ni1 S2 168.11(3) . . ?
N2 Ni1 Zn1 129.74(7) . . ?
N1 Ni1 Zn1 129.99(7) . . ?
O1 Ni1 Zn1 39.34(5) . . ?
O2 Ni1 Zn1 39.69(5) . . ?
S1 Ni1 Zn1 88.45(3) . . ?
S2 Ni1 Zn1 83.44(3) . . ?
C19 S1 Ni1 108.68(10) 7_655 . ?
C18 S2 Ni1 108.00(10) 6_557 . ?
C19 N4 Zn1 172.2(2) . . ?
C18 N3 Zn1 170.5(2) . . ?
C17 O2 Zn1 127.68(16) . . ?
C17 O2 Ni1 127.81(16) . . ?
Zn1 O2 Ni1 98.95(7) . . ?
C1 O1 Zn1 126.82(17) . . ?
C1 O1 Ni1 128.46(16) . . ?
Zn1 O1 Ni1 99.91(8) . . ?
C11 N2 C10 117.3(3) . . ?
C11 N2 Ni1 124.4(2) . . ?
C10 N2 Ni1 118.3(2) . . ?
N3 C18 S2 178.5(3) . 6_657 ?
N4 C19 S1 179.5(3) . 7_665 ?
O2 C17 C16 119.8(2) . . ?
O2 C17 C12 121.5(2) . . ?
C16 C17 C12 118.7(3) . . ?
C7 N1 C8 116.6(2) . . ?
C7 N1 Ni1 123.6(2) . . ?
C8 N1 Ni1 119.66(19) . . ?
O1 C1 C2 119.9(2) . . ?
O1 C1 C6 121.1(3) . . ?
C2 C1 C6 119.0(3) . . ?
N1 C8 C9 113.2(2) . . ?
C14 C13 C12 121.6(3) . . ?
C15 C16 C17 121.4(3) . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C7 125.1(3) . . ?
C5 C6 C7 116.9(3) . . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 C11 124.7(3) . . ?
C13 C12 C11 117.0(3) . . ?
N2 C11 C12 128.5(3) . . ?
C14 C15 C16 120.3(3) . . ?
C3 C2 C1 121.1(3) . . ?
N1 C7 C6 128.5(3) . . ?
C4 C5 C6 121.9(3) . . ?
C10 C9 C8 115.1(3) . . ?
C13 C14 C15 119.8(3) . . ?
C5 C4 C3 119.6(3) . . ?
N2 C10 C9 112.8(3) . . ?
C4 C3 C2 120.3(3) . . ?
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
Zn1 N3 1.934(3) . ?
Zn1 N4 1.939(2) . ?
Zn1 O1 1.9502(17) . ?
Zn1 O2 1.9594(17) . ?
Zn1 Ni1 3.0306(8) . ?
Ni1 N2 2.006(2) . ?
Ni1 N1 2.008(2) . ?
Ni1 O1 2.0083(18) . ?
Ni1 O2 2.0271(17) . ?
Ni1 S1 2.5567(10) . ?
Ni1 S2 2.7034(10) . ?
S1 C19 1.630(3) 7_655 ?
S2 C18 1.621(3) 6_557 ?
N4 C19 1.147(3) . ?
N3 C18 1.150(3) . ?
O2 C17 1.332(3) . ?
O1 C1 1.330(3) . ?
N2 C11 1.277(4) . ?
N2 C10 1.468(4) . ?
C17 C16 1.392(4) . ?
C17 C12 1.407(4) . ?
N1 C7 1.276(4) . ?
N1 C8 1.474(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.402(4) . ?
C8 C9 1.514(4) . ?
C13 C14 1.367(5) . ?
C13 C12 1.411(4) . ?
C16 C15 1.377(4) . ?
C6 C5 1.407(4) . ?
C6 C7 1.454(4) . ?
C12 C11 1.443(4) . ?
C15 C14 1.369(5) . ?
C2 C3 1.378(4) . ?
C5 C4 1.365(5) . ?
C9 C10 1.507(5) . ?
C4 C3 1.368(5) . ?
