#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:21:18 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061260.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_7061260
loop_
_publ_author_name
'Bhunia, Pradip'
'Maity, Souvik'
'Mayans, Júlia'
'Ghosh, Ashutosh'
_publ_section_title
;
 Templated synthesis of Ni(ii) complexes of unsymmetrical Schiff base
 ligands derived from 1,3-diamino-2-propanol: structural diversity and
 magnetic properties
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4363
_journal_page_last               4372
_journal_paper_doi               10.1039/D1NJ05638G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C18 H18 N2 Ni O3'
_chemical_formula_sum            'C18 H18 N2 Ni O3'
_chemical_formula_weight         369.05
_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   geom
_audit_creation_date             2022-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-26 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.79520(10)
_cell_length_b                   18.6690(3)
_cell_length_c                   10.9834(2)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.245
_cell_measurement_theta_min      2.620
_cell_volume                     1593.80(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0242
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23716
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         2.620
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0308
_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)+(0.0364P)²+0.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2664
_reflns_number_total             2871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05638g2.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 7061260--7061262.cif.
;
_cod_database_code               7061260
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C26(H26), C27(H27),
 C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
2.e Idealised tetrahedral OH refined as rotating group:
 O41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C12 C 0.7211(3) 0.43819(12) 0.2026(2) 0.0401(5) Uani 1 1 d . . . . .
C13 C 0.8637(3) 0.39193(14) 0.2061(3) 0.0509(6) Uani 1 1 d . . . . .
H13 H 0.966534 0.406201 0.247486 0.061 Uiso 1 1 calc R . . . .
C14 C 0.8550(4) 0.32636(15) 0.1500(3) 0.0606(7) Uani 1 1 d . . . . .
H14 H 0.951356 0.296875 0.153432 0.073 Uiso 1 1 calc R . . . .
C15 C 0.7048(4) 0.30405(16) 0.0888(3) 0.0648(8) Uani 1 1 d . . . . .
H15 H 0.699720 0.259733 0.050012 0.078 Uiso 1 1 calc R . . . .
C16 C 0.5628(4) 0.34679(15) 0.0847(2) 0.0550(7) Uani 1 1 d . . . . .
H16 H 0.461579 0.330790 0.043220 0.066 Uiso 1 1 calc R . . . .
C17 C 0.5646(3) 0.41462(13) 0.1416(2) 0.0406(5) Uani 1 1 d . . . . .
C18 C 0.4121(3) 0.46017(13) 0.1320(2) 0.0421(5) Uani 1 1 d . . . . .
C20 C 0.2632(3) 0.56932(14) 0.1813(2) 0.0482(6) Uani 1 1 d . . . . .
H20A H 0.204057 0.562845 0.101139 0.058 Uiso 1 1 calc R . . . .
H20B H 0.309641 0.617540 0.185668 0.058 Uiso 1 1 calc R . . . .
C21 C 0.1368(3) 0.55974(13) 0.2785(3) 0.0495(6) Uani 1 1 d . . . . .
H21 H 0.056613 0.521102 0.253448 0.059 Uiso 1 1 calc R . . . .
C22 C 0.2294(3) 0.54041(14) 0.4005(3) 0.0501(6) Uani 1 1 d . . . . .
H22A H 0.157010 0.552730 0.465462 0.060 Uiso 1 1 calc R . . . .
H22B H 0.249008 0.489110 0.403602 0.060 Uiso 1 1 calc R . . . .
C24 C 0.4178(3) 0.62033(13) 0.5128(2) 0.0461(6) Uani 1 1 d . . . . .
H24 H 0.326102 0.625309 0.561676 0.055 Uiso 1 1 calc R . . . .
C25 C 0.5690(3) 0.66038(13) 0.5473(2) 0.0467(6) Uani 1 1 d . . . . .
C26 C 0.5644(5) 0.71236(17) 0.6405(2) 0.0653(8) Uani 1 1 d . . . . .
H26 H 0.464432 0.717897 0.680630 0.078 Uiso 1 1 calc R . . . .
C27 C 0.7025(6) 0.75440(18) 0.6727(3) 0.0793(11) Uani 1 1 d . . . . .
H27 H 0.695930 0.788951 0.733193 0.095 Uiso 1 1 calc R . . . .
C28 C 0.8540(5) 0.74556(16) 0.6149(3) 0.0724(9) Uani 1 1 d . . . . .
H28 H 0.948400 0.774541 0.636654 0.087 Uiso 1 1 calc R . . . .
C29 C 0.8651(4) 0.69453(14) 0.5262(2) 0.0556(7) Uani 1 1 d . . . . .
H29 H 0.967668 0.688986 0.489155 0.067 Uiso 1 1 calc R . . . .
C30 C 0.7242(3) 0.65040(12) 0.4903(2) 0.0402(5) Uani 1 1 d . . . . .
C31 C 0.2641(4) 0.43817(18) 0.0426(3) 0.0642(8) Uani 1 1 d . . . . .
H31A H 0.172672 0.472486 0.044796 0.096 Uiso 1 1 calc GR . . . .
H31B H 0.223090 0.391804 0.064601 0.096 Uiso 1 1 calc GR . . . .
H31C H 0.302691 0.436266 -0.038295 0.096 Uiso 1 1 calc GR . . . .
N19 N 0.4052(2) 0.51697(11) 0.19864(17) 0.0397(4) Uani 1 1 d . . . . .
N23 N 0.3955(2) 0.57793(10) 0.42079(17) 0.0391(4) Uani 1 1 d . . . . .
Ni1 Ni 0.56793(3) 0.54968(2) 0.32102(3) 0.03371(11) Uani 1 1 d . . . . .
O11 O 0.7431(2) 0.50079(9) 0.25627(17) 0.0495(4) Uani 1 1 d . . . . .
O31 O 0.74132(19) 0.60120(8) 0.40655(14) 0.0402(4) Uani 1 1 d . . . . .
O41 O 0.0444(2) 0.62413(11) 0.2837(2) 0.0653(5) Uani 1 1 d . . . . .
H41 H -0.047405 0.616526 0.313175 0.098 Uiso 1 1 calc GR . . . .
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
C13 C12 C17 118.2(2) . . ?
O11 C12 C13 117.2(2) . . ?
O11 C12 C17 124.5(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C18 121.4(2) . . ?
C16 C17 C12 117.9(2) . . ?
C16 C17 C18 120.7(2) . . ?
C17 C18 C31 117.7(2) . . ?
N19 C18 C17 120.4(2) . . ?
N19 C18 C31 121.9(2) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
N19 C20 H20A 109.5 . . ?
N19 C20 H20B 109.5 . . ?
N19 C20 C21 110.6(2) . . ?
C20 C21 H21 108.9 . . ?
C22 C21 C20 111.0(2) . . ?
C22 C21 H21 108.9 . . ?
O41 C21 C20 106.9(2) . . ?
O41 C21 H21 108.9 . . ?
O41 C21 C22 112.2(2) . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N23 C22 C21 112.0(2) . . ?
N23 C22 H22A 109.2 . . ?
N23 C22 H22B 109.2 . . ?
C25 C24 H24 116.8 . . ?
N23 C24 H24 116.8 . . ?
N23 C24 C25 126.3(2) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C30 118.7(3) . . ?
C30 C25 C24 122.1(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.3(2) . . ?
O31 C30 C25 122.5(2) . . ?
O31 C30 C29 119.2(2) . . ?
C18 C31 H31A 109.5 . . ?
C18 C31 H31B 109.5 . . ?
C18 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 N19 C20 122.2(2) . . ?
C18 N19 Ni1 128.12(17) . . ?
C20 N19 Ni1 109.61(16) . . ?
C22 N23 Ni1 116.03(16) . . ?
C24 N23 C22 118.4(2) . . ?
C24 N23 Ni1 124.99(17) . . ?
N23 Ni1 N19 91.98(8) . . ?
O11 Ni1 N19 92.46(8) . . ?
O11 Ni1 N23 163.17(8) . . ?
O11 Ni1 O31 85.36(7) . . ?
O31 Ni1 N19 163.17(8) . . ?
O31 Ni1 N23 94.90(8) . . ?
C12 O11 Ni1 122.82(14) . . ?
C30 O31 Ni1 127.46(15) . . ?
C21 O41 H41 109.5 . . ?
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
C12 C13 1.406(3) . ?
C12 C17 1.416(3) . ?
C12 O11 1.314(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(3) . ?
C17 C18 1.459(3) . ?
C18 C31 1.514(4) . ?
C18 N19 1.292(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.518(4) . ?
C20 N19 1.478(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.517(4) . ?
C21 O41 1.405(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N23 1.474(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.423(4) . ?
C24 N23 1.285(3) . ?
C25 C26 1.413(4) . ?
C25 C30 1.416(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(4) . ?
C30 O31 1.314(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N19 Ni1 1.8789(19) . ?
N23 Ni1 1.8733(18) . ?
Ni1 O11 1.8303(15) . ?
Ni1 O31 1.8552(15) . ?
O41 H41 0.8200 . ?
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
O41 H41 O31 0.8200 2.0300 2.841(2) 173.00 1_455
