Bis(piperidinedithiocarbamato)pyridinecadmium(ii) as a single-source precursor for the synthesis of CdS nanoparticles and aerosol-assisted chemical vapour deposition (AACVD) of CdS thin films
Mlowe, Sixberth; Lewis, David J.; Azad Malik, M.; Raftery, James; Mubofu, Egid B.; O'Brien, Paul; Revaprasadu, Neerish; New J. Chem. 38 (2014) 6073–; doi:10.1039/C4NJ01201A

data_7054436
_publ_section_title
;
 Bis(piperidinedithiocarbamato)pyridinecadmium(ii) as a single-source
 precursor for the synthesis of CdS nanoparticles and aerosol-assisted
 chemical vapour deposition (AACVD) of CdS thin films
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              6073
_journal_paper_doi               10.1039/C4NJ01201A
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C17 H25 Cd N3 S4'
_chemical_formula_weight         512.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.928(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8114(4)
_cell_length_b                   9.8021(5)
_cell_length_c                   24.4201(11)
_cell_measurement_reflns_used    7080
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      72.46
_cell_measurement_theta_min      3.64
_cell_volume                     2097.89(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10171
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         72.45
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    12.097
_exptl_absorpt_correction_T_max  0.3776
_exptl_absorpt_correction_T_min  0.237904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00154(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.529
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.529
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+29.6435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                3677
_reflns_number_total             3882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01201a2.cif
_cod_data_source_block           s3706ma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7054436.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7054436