Diminishing accessibility of electrophilic nickel(II) centres on incorporating methyl spacer in the pendant side arm of a series of hetero-trinuclear nickel(II)/sodium complexes: DFT study using homodesmotic equation
Bhaumik, Prasanta Kumar; Banerjee, Abhisek; Dutta, Tamal; Chatterjee, Sudipta; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm  (2020) –; doi:10.1039/D0CE00251H

data_7239968
_publ_section_title
;
 Diminishing accessibility of electrophilic nickel(II) centres on
 incorporating methyl spacer in the pendant side arm of a series of
 hetero-trinuclear nickel(II)/sodium complexes: DFT study using
 homodesmotic equation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00251H
_journal_year                    2020
_chemical_formula_moiety         'C46 H56 N4 Na Ni2 O8, C N S, C H4 O'
_chemical_formula_sum            'C48 H60 N5 Na Ni2 O9 S'
_chemical_formula_weight         1023.44
_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-2018/3
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.963(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2672(17)
_cell_length_b                   17.8828(19)
_cell_length_c                   19.158(2)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.321
_cell_measurement_theta_min      2.05
_cell_volume                     5003.0(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66154
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.321
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+5.4202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5915
_reflns_number_total             11291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00251h2.cif
_cod_data_source_block           shelx_CCDC1
_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_cell_volume        5003.1(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239968
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43239