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_7226580
_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_sum            'C15 H26 N2 S4'
_chemical_formula_weight         362.63
_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
_audit_update_record
;
2015-05-25 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                87.260(15)
_cell_angle_beta                 74.873(16)
_cell_angle_gamma                76.569(14)
_cell_formula_units_Z            2
_cell_length_a                   8.8763(15)
_cell_length_b                   10.0172(17)
_cell_length_c                   11.405(2)
_cell_measurement_temperature    293(2)
_cell_volume                     952.1(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7172
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.908
_diffrn_reflns_theta_min         3.422
_exptl_absorpt_coefficient_mu    0.307
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             432
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.219
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1997P)^2^+5.8843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2469
_reflns_number_total             4268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra15186h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2018-01-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Updated bibliographic information.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_cell_volume        952.0(3)
_cod_original_formula_sum        'C11 H10 Ag0 N0 O2 S'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     206.25
_cod_database_code               7226580
_shelxl_version_number           2014-3
_shelx_res_checksum              16868