Dithiocarbamate-based novel anti-histaminic agents: synthesis, characterization, crystal structure and thermal study.
Singh, Anupam; Kumar, Rajesh; Patel, Riya; Trishna, ?; Gautam, Ram Nayan; Bharty, M. K.; Prasad, Lal Bahadur; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14077–14088; doi:10.1039/d4dt01777c

data_7716957
_publ_section_title
;
 Dithiocarbamate-based novel anti-histaminic agents: synthesis,
 characterization, crystal structure and thermal study.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14077
_journal_page_last               14088
_journal_paper_doi               10.1039/d4dt01777c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C42 H36 Co F3 N6 S6'
_chemical_formula_weight         933.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                116.2940(10)
_cell_angle_beta                 96.5480(10)
_cell_angle_gamma                97.9260(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0765(2)
_cell_length_b                   14.2922(2)
_cell_length_c                   15.4661(2)
_cell_measurement_reflns_used    33854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7230
_cell_measurement_theta_min      2.4520
_cell_volume                     2131.40(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81513
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.151
_diffrn_reflns_theta_min         2.454
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89185
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0615
_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^)+(0.1231P)^2^+0.7151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6359
_reflns_number_total             9062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01777c2.cif
_cod_data_source_block           shelx
_cod_database_code               7716957
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41211