#------------------------------------------------------------------------------
#$Date: 2023-04-12 04:26:11 +0300 (Wed, 12 Apr 2023) $
#$Revision: 282610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/65/7246597.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_7246597
loop_
_publ_author_name
'Jana, Narayan Ch.'
'Jagodič, Marko'
'Brandão, Paula'
'Patra, Moumita'
'Herchel, Radovan'
'Jagličić, Zvonko'
'Panja, Anangamohan'
_publ_section_title
;
 Magneto-structural studies on a number of doubly end-on cyanate and azide
 bridged dinuclear nickel(ii) complexes with {N3O} donor Schiff base
 ligands
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              11311
_journal_page_last               11323
_journal_paper_doi               10.1039/D3RA00737E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C40 H52 N8 Ni2 O4'
_chemical_formula_weight         826.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.090(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2184(7)
_cell_length_b                   18.3850(12)
_cell_length_c                   11.5306(7)
_cell_measurement_reflns_used    436
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.92
_cell_volume                     1943.2(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_min         2.222
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0453
_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)+(0.0317P)²+1.1215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3912
_reflns_number_total             5231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00737e6.cif
_cod_data_source_block           Complex-8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246597
_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   0.763
_shelx_estimated_absorpt_t_max   0.960
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Ni Ni 0.46736(3) 0.51719(2) 0.63494(2) 0.02026(9) Uani 1 1 d . . . . .
O1 O 0.61089(19) 0.59832(9) 0.62616(13) 0.0257(4) Uani 1 1 d . . . . .
O2 O 0.1918(2) 0.61754(10) 0.36089(15) 0.0369(4) Uani 1 1 d . . . . .
N1 N 0.5819(2) 0.48362(10) 0.78797(15) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.3244(2) 0.42707(11) 0.61819(18) 0.0260(5) Uani 1 1 d . . . . .
H2A H 0.357(3) 0.4117(14) 0.560(2) 0.032(8) Uiso 1 1 d . . . . .
N3 N 0.3110(2) 0.58578(11) 0.71681(16) 0.0288(5) Uani 1 1 d . . . . .
N4 N 0.3834(2) 0.54929(11) 0.46508(15) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.7127(3) 0.62145(12) 0.70290(19) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.7873(3) 0.68713(13) 0.6759(2) 0.0283(5) Uani 1 1 d . . . . .
H2 H 0.7630 0.7098 0.6024 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8909(3) 0.71715(13) 0.7526(2) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.9363 0.7610 0.7320 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9340(3) 0.68537(13) 0.8628(2) 0.0263(5) Uani 1 1 d . . . . .
C5 C 1.0428(3) 0.71839(14) 0.9420(2) 0.0327(6) Uani 1 1 d . . . . .
H5 H 1.0855 0.7630 0.9217 0.039 Uiso 1 1 calc R U . . .
C6 C 1.0867(3) 0.68699(15) 1.0469(2) 0.0357(6) Uani 1 1 d . . . . .
H6 H 1.1602 0.7094 1.0989 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0238(3) 0.62196(15) 1.0776(2) 0.0333(6) Uani 1 1 d . . . . .
H7 H 1.0543 0.6002 1.1508 0.040 Uiso 1 1 calc R U . . .
C8 C 0.9175(3) 0.58883(14) 1.0026(2) 0.0295(6) Uani 1 1 d . . . . .
H8 H 0.8759 0.5445 1.0257 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8682(3) 0.61883(12) 0.89223(19) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.7549(3) 0.58626(12) 0.81028(18) 0.0215(5) Uani 1 1 d . . . . .
C11 C 0.6931(3) 0.51787(13) 0.83984(18) 0.0228(5) Uani 1 1 d . . . . .
H11 H 0.7406 0.4945 0.9069 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5449(3) 0.41514(13) 0.84552(18) 0.0259(5) Uani 1 1 d . . . . .
H12A H 0.4704 0.4259 0.8989 0.031 Uiso 1 1 calc R U . . .
H12B H 0.6332 0.3974 0.8937 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4882(3) 0.35476(13) 0.7640(2) 0.0280(5) Uani 1 1 d . . . . .
H13A H 0.5558 0.3487 0.7035 0.034 Uiso 1 1 calc R U . . .
H13B H 0.4890 0.3088 0.8089 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3362(3) 0.36702(14) 0.7045(2) 0.0330(6) Uani 1 1 d . . . . .
H14A H 0.3020 0.3215 0.6646 0.040 Uiso 1 1 calc R U . . .
H14B H 0.2702 0.3775 0.7648 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1678(3) 0.44390(16) 0.5860(2) 0.0335(6) Uani 1 1 d . . . . .
H15A H 0.1114 0.3980 0.5811 0.040 Uiso 1 1 calc R U . . .
H15B H 0.1559 0.4669 0.5079 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1062(3) 0.49433(17) 0.6729(2) 0.0412(7) Uani 1 1 d . . . . .
H16A H -0.0016 0.4935 0.6584 0.049 Uiso 1 1 calc R U . . .
H16B H 0.1332 0.4750 0.7524 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1566(3) 0.57240(16) 0.6695(2) 0.0364(7) Uani 1 1 d . . . . .
H17A H 0.1432 0.5893 0.5875 0.044 Uiso 1 1 calc R U . . .
H17B H 0.0927 0.6025 0.7141 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3253(3) 0.57536(16) 0.8441(2) 0.0382(7) Uani 1 1 d . . . . .
H18A H 0.4234 0.5897 0.8772 0.057 Uiso 1 1 calc R U . . .
H18B H 0.3090 0.5240 0.8618 0.057 Uiso 1 1 calc R U . . .
H18C H 0.2528 0.6054 0.8781 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3429(4) 0.66357(14) 0.6966(2) 0.0428(7) Uani 1 1 d . . . . .
H19A H 0.2731 0.6940 0.7330 0.064 Uiso 1 1 calc R U . . .
H19B H 0.3344 0.6732 0.6125 0.064 Uiso 1 1 calc R U . . .
H19C H 0.4422 0.6749 0.7308 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2881(3) 0.58305(13) 0.41416(19) 0.0235(5) 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'
Ni Ni 0.3393 1.1124 '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
O1 Ni N1 89.14(7) . . ?
O1 Ni N4 85.64(7) . . ?
N1 Ni N4 170.21(8) . . ?
O1 Ni N2 171.08(7) . . ?
N1 Ni N2 95.84(8) . . ?
N4 Ni N2 88.33(8) . . ?
O1 Ni N3 93.50(8) . . ?
N1 Ni N3 95.98(7) . . ?
N4 Ni N3 92.61(7) . . ?
N2 Ni N3 93.33(9) . . ?
O1 Ni N4 86.31(7) . 3_666 ?
N1 Ni N4 89.46(7) . 3_666 ?
N4 Ni N4 81.95(8) . 3_666 ?
N2 Ni N4 86.35(8) . 3_666 ?
N3 Ni N4 174.56(7) . 3_666 ?
C1 O1 Ni 130.26(14) . . ?
C11 N1 C12 114.56(19) . . ?
C11 N1 Ni 124.12(15) . . ?
C12 N1 Ni 121.28(14) . . ?
C14 N2 C15 108.86(19) . . ?
C14 N2 Ni 121.46(15) . . ?
C15 N2 Ni 116.10(16) . . ?
C14 N2 H2A 106.9(19) . . ?
C15 N2 H2A 107.3(19) . . ?
Ni N2 H2A 93.8(19) . . ?
C18 N3 C19 106.5(2) . . ?
C18 N3 C17 108.9(2) . . ?
C19 N3 C17 107.4(2) . . ?
C18 N3 Ni 111.09(15) . . ?
C19 N3 Ni 109.59(16) . . ?
C17 N3 Ni 113.07(15) . . ?
C20 N4 Ni 142.02(17) . . ?
C20 N4 Ni 119.65(16) . 3_666 ?
Ni N4 Ni 98.05(8) . 3_666 ?
O1 C1 C10 124.2(2) . . ?
O1 C1 C2 117.2(2) . . ?
C10 C1 C2 118.6(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 C9 118.9(2) . . ?
C5 C4 C9 120.3(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 116.4(2) . . ?
C8 C9 C10 124.1(2) . . ?
C4 C9 C10 119.5(2) . . ?
C1 C10 C11 121.9(2) . . ?
C1 C10 C9 119.4(2) . . ?
C11 C10 C9 118.7(2) . . ?
N1 C11 C10 129.1(2) . . ?
N1 C11 H11 115.4 . . ?
C10 C11 H11 115.4 . . ?
N1 C12 C13 115.29(18) . . ?
N1 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 114.6(2) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N2 C14 C13 114.5(2) . . ?
N2 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N2 C15 C16 112.6(2) . . ?
N2 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 115.1(2) . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
N3 C17 C16 115.6(2) . . ?
N3 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
N3 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 O2 179.1(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
Ni O1 2.0036(17) . ?
Ni N1 2.0529(18) . ?
Ni N4 2.1122(18) . ?
Ni N2 2.113(2) . ?
Ni N3 2.202(2) . ?
Ni N4 2.2477(19) 3_666 ?
O1 C1 1.291(3) . ?
O2 C20 1.205(3) . ?
N1 C11 1.294(3) . ?
N1 C12 1.480(3) . ?
N2 C14 1.483(3) . ?
N2 C15 1.485(3) . ?
N2 H2A 0.82(3) . ?
N3 C18 1.473(3) . ?
N3 C19 1.483(3) . ?
N3 C17 1.490(3) . ?
N4 C20 1.180(3) . ?
N4 Ni 2.2477(19) 3_666 ?
C1 C10 1.415(3) . ?
C1 C2 1.440(3) . ?
C2 C3 1.348(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 C9 1.423(3) . ?
C5 C6 1.362(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.460(3) . ?
C10 C11 1.436(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.511(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.511(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
