Steric influence and controlled dynamic process in a chiral square planar nickel(ii) complex supported by a dipyrromethane-based NNNN tetradentate ligand
Guchhait, Tapas; Giri, Monalisa; Mishra, Soumya; Roy, Satabdi; New Journal of Chemistry 48 (2024) 15240–15247; doi:10.1039/D4NJ03166K

data_7063382
_publ_section_title
;
 Steric influence and controlled dynamic process in a chiral square planar
 nickel(ii) complex supported by a dipyrromethane-based NNNN tetradentate
 ligand
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15240
_journal_page_last               15247
_journal_paper_doi               10.1039/D4NJ03166K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C27 H30 N4 Ni'
_chemical_formula_sum            'C27 H30 N4 Ni'
_chemical_formula_weight         469.26
_chemical_name_systematic        'Nickel complex'
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.069(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4714(5)
_cell_length_b                   15.7034(8)
_cell_length_c                   15.8686(9)
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.252
_cell_measurement_theta_min      2.503
_cell_volume                     2360.2(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX3 D8 QUEST PHOTON-II diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39605
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.252
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method
'Slow evaporation from dichlormethane and pet ether'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0474P)^2^+0.3980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4000
_reflns_number_total             5281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03166k2.cif
_cod_data_source_block           tg1
_cod_depositor_comments
'Adding full bibliography for 7063382--7063383.cif.'
_cod_database_code               7063382
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.877
_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
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C7(H7), C3(H3), C17(H17), C2(H2), C8(H8), C13(H13), C20(H20),
 C16(H16), C15(H15), C23(H23), C14(H14), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C)
;
_olex2_date_sample_completion    2021-06-18
_olex2_date_sample_data_collection 2021-06-18
_olex2_date_sample_submission    2021-06-18
_olex2_submission_special_instructions 'No special instructions were received'