Phenoxido mediated antiferromagnetic and azide mediated ferromagnetic coupling in two dinuclear ferromagnetic nickel(ii) complexes with isomeric Schiff bases: a theoretical insight on the pathway of magnetic interaction
Khan, Samim; Dutta, Tamal; Cortijo, Miguel; González-Prieto, Rodrigo; Drew, Michael G. B.; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 23 (2021) 1942–1952; doi:10.1039/D0CE01861A

data_7242155
_publ_section_title
;
 Phenoxido mediated antiferromagnetic and azide mediated ferromagnetic
 coupling in two dinuclear ferromagnetic nickel(ii) complexes with
 isomeric Schiff bases: a theoretical insight on the pathway of magnetic
 interaction
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1942
_journal_page_last               1952
_journal_paper_doi               10.1039/D0CE01861A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C27 H44 N10 Ni2 O6'
_chemical_formula_weight         722.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7035(3)
_cell_length_b                   11.3841(3)
_cell_length_c                   25.2520(7)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.05
_cell_volume                     3355.41(15)
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.817
_diffrn_reflns_theta_max         24.817
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5786
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0405
_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/[\s^2^(Fo^2^)+(0.0573P)^2^+0.1270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4626
_reflns_number_total             5786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01861a2.cif
_cod_data_source_block           2
_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 

 Adding full bibliography for 7242155--7242156.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242155
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.53
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              48748
_shelx_hkl_checksum              10943