Chiral metal–dithiocarbamate complexes with pendant phenolic groups: synthesis, crystallographic, photophysical and in silico study
Patel, Shailykumari K.; Deshmukh, Aniket A.; Kahar, Lata; Raghavaiah, Pallepogu; Singh, Vinay K.; New Journal of Chemistry 48 (2024) 17472–17484; doi:10.1039/D4NJ03057E

data_7063443
_publ_section_title
;
 Chiral metal--dithiocarbamate complexes with pendant phenolic groups:
 synthesis, crystallographic, photophysical and in silico study
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17472
_journal_page_last               17484
_journal_paper_doi               10.1039/D4NJ03057E
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration S
_chemical_formula_moiety         'C40 H36 N2 Ni O2 S4, C3 H7 N O'
_chemical_formula_sum            'C43 H43 N3 Ni O3 S4'
_chemical_formula_weight         836.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                84.11(10)
_cell_angle_beta                 82.71(7)
_cell_angle_gamma                81.90(9)
_cell_formula_units_Z            1
_cell_length_a                   8.37(2)
_cell_length_b                   9.63(3)
_cell_length_c                   12.83(3)
_cell_measurement_reflns_used    1
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      25.057
_cell_measurement_theta_min      2.475
_cell_volume                     1012(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.2185
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18411
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.057
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_min         2.475
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  273
_exptl_absorpt_correction_T_min  273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   -
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       needle
_exptl_crystal_F_000             438
_exptl_crystal_preparation       'slow evoperation'
_exptl_crystal_recrystallization_method DMF
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 1098 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7139
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0791
_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^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1879
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3661
_reflns_number_total             7139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03057e2.cif
_cod_data_source_block           final2_a
_cod_depositor_comments
'Adding full bibliography for 7063441--7063443.cif.'
_cod_database_code               7063443
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.759
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C1)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C12(H12), C33(H33), C32(H32), C39(H39), C8(H8), C37(H37), C28(H28),
 C13(H13), C36(H36), C41(H41), C34(H34), C26(H26), C38(H38), C18(H18), C25(H25),
  C7(H7), C5(H5), C17(H17), C14(H14), C6(H6), C27(H27), C16(H16)
3.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C10(H10A,H10B,H10C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              10522
_shelx_hkl_checksum              53102
_olex2_submission_special_instructions 'No special instructions were received'