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_7239970
_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, Cl O4, C H4 O'
_chemical_formula_sum            'C46 H56 Cl N4 Na Ni2 O12'
_chemical_formula_weight         1032.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 114.199(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.44(3)
_cell_length_b                   9.494(8)
_cell_length_c                   34.86(3)
_cell_measurement_reflns_used    67869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.1
_cell_volume                     11302(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V2018.3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            67869
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         2.078
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
"'(R.H. Blessing, Acta Crystallogr., Sect A 1995)'"
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0745
_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^)+(0.1047P)^2^+35.6676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6755
_reflns_number_total             10031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00251h2.cif
_cod_data_source_block           shelx_CCDC3
_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        11301(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239970
_alert_response
;
Alert B ABSMU01, DENSD01, Alert C CHEMW01, CHEMW03, Alert G PLAT 042, 044, 051, 068 Calculated and 
Reported Values for formula, denisty, molecular mass and F000 value.
Response
One methanol molecule was present as the solvent molecule which was 
removed using SQUEEZE. Thus four hydrogen atoms, one carbon and one oxygen atom 
of methanol molecule were added to the chemical formula to adjust 
the density, molecular mass and F000 value. 
Results in the chemical_formula_moiety 
C46 H56 N4 Na Ni2 O8, Cl O4, C H4 O.

;
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              97157
_shelx_fab_checksum              21747