Synthesis, spectral and thermal studies of pyridyl adducts of Zn(ii) and Cd(ii) dithiocarbamates, and their use as single source precursors for ZnS and CdS nanoparticles.
Onwudiwe, Damian C.; Strydom, Christien A.; Oluwafemi, Oluwatobi S.; Hosten, Eric; Jordaan, Anine; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8703–8712; doi:10.1039/c4dt00610k

data_7030088
_publ_section_title
;
 Synthesis, spectral and thermal studies of pyridyl adducts of Zn(ii) and
 Cd(ii) dithiocarbamates, and their use as single source precursors for
 ZnS and CdS nanoparticles.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8703
_journal_page_last               8712
_journal_paper_doi               10.1039/c4dt00610k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C23 H25 N3 S4 Zn'
_chemical_formula_sum            'C23 H25 N3 S4 Zn'
_chemical_formula_weight         537.07
_chemical_melting_point          463
_chemical_name_common            'Damian (5) Znmepyd (2nd try)'
_chemical_name_systematic
'bis(N-ethyl-N-phenyldithiocarbamato-k^2^S,S')(pyridine)zinc (II)'
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.608(5)
_cell_length_b                   8.608(5)
_cell_length_c                   29.162(5)
_cell_measurement_reflns_used    132
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.4919
_cell_measurement_theta_min      3.4500
_cell_volume                     1871.3(16)
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11163
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.016(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0271P)^2^+0.0624P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                2910
_reflns_number_total             3082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00610k1.cif
_cod_data_source_block           ca160
_cod_depositor_comments          'Adding full bibliography for 7030088.cif.'
_cod_original_cell_volume        1871(2)
_cod_database_code               7030088
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.854
_shelxl_version_number           2012-9
_shelx_res_checksum              33561