Ag(I), Cu(II), Co(III), Hg(II) complexes and metal assisted products derived from 4-methyl-piperidine-carbodithioate: Synthesis, structures, thermal analysis, redox behaviour and fluorescence properties
Bharty, M. K.; Nath, Paras; Singh, Nand Kishor; Maiti, Biswajit; Bharty, A.; Butcher, R. J; Wikaira, Jan L.; RSC Advances 6 (2016) 93867–93880; doi:10.1039/C6RA15186H

data_7226582
_publ_section_title
;
 Ag(I), Cu(II), Co(III), Hg(II) complexes and metal assisted products
 derived from 4-methyl-piperidine-carbodithioate: Synthesis, structures,
 thermal analysis, redox behaviour and fluorescence properties
;
_journal_coden_ASTM              RSCACL
_journal_issue                   96
_journal_name_full               'RSC Advances'
_journal_page_first              93867
_journal_page_last               93880
_journal_paper_doi               10.1039/C6RA15186H
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C21 H36 Co N3 S6, C H Cl3'
_chemical_formula_sum            'C22 H37 Cl3 Co N3 S6'
_chemical_formula_weight         701.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-10 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.488(3)
_cell_angle_beta                 94.486(2)
_cell_angle_gamma                105.773(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2666(2)
_cell_length_b                   12.0914(4)
_cell_length_c                   14.7203(5)
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.6670
_cell_measurement_theta_min      3.3940
_cell_volume                     1576.39(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.633
_diffrn_reflns_theta_min         3.349
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description
;
prism
;
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0976P)^2^+0.4829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6186
_reflns_number_total             6532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra15186h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2021-04-22
;
_cod_database_code               7226582
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              81865