Templated synthesis of Ni(ii) complexes of unsymmetrical Schiff base ligands derived from 1,3-diamino-2-propanol: structural diversity and magnetic properties
Bhunia, Pradip; Maity, Souvik; Mayans, Júlia; Ghosh, Ashutosh; New Journal of Chemistry 46 (2022) 4363–4372; doi:10.1039/D1NJ05638G

data_7061261
_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         'C40 H48 N4 Ni4 O12, 2(C H4 O),8[CH4O]'
_chemical_formula_sum            'C42 H56 N4 Ni4 O14'
_chemical_formula_weight         1075.74
_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_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                 98.2650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9223(4)
_cell_length_b                   9.1624(2)
_cell_length_c                   19.5220(5)
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.365
_cell_measurement_theta_min      1.379
_cell_volume                     2641.41(11)
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         2.616
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0368
_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/[\s^2^(Fo^2^)+(0.0545P)^2^+2.2089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3984
_reflns_number_total             4786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05638g2.cif
_cod_data_source_block           2
_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               7061261
_shelx_shelxl_version_number     2018/3
_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, All O(H,H) groups
2.a Rotating group:
 O71(H71A,H71B)
2.b Ternary CH refined with riding coordinates:
 C21(H21)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
2.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C26(H26), C27(H27), C28(H28)
2.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C), C72(H72A,H72B,
 H72C)
2.f Idealised tetrahedral OH refined as rotating group:
 O81(H81)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 268 electrons were 
found in a volume of 556\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 8[CH4O] per Formula Unit 
which account for 288 electrons per unit cell.
;
_shelx_res_checksum              59287
_shelx_fab_checksum              59165
_olex2_submission_special_instructions 'No special instructions were received'