Cadmium(ii) complexes of N,N-diethyl-N′-benzoylthio(seleno)urea as single-source precursors for the preparation of CdS and CdSe nanoparticles
Bruce, Jocelyn C.; Revaprasadu, Neerish; Koch, Klaus R.; New Journal of Chemistry 31 (2007) 1647–; doi:10.1039/b618254b

data_7052149
_publ_section_title
;
 Cadmium(ii) complexes of N,N-diethyl-N&#x2032;-benzoylthio(seleno)urea
 as single-source precursors for the preparation of CdS and CdSe
 nanoparticles
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1647
_journal_paper_doi               10.1039/b618254b
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C12 H16 N2 O Se'
_chemical_formula_sum            'C12 H16 N2 O Se'
_chemical_formula_weight         283.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.562(4)
_cell_length_b                   8.4423(17)
_cell_length_c                   14.824(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.141
_cell_measurement_theta_min      2.6255
_cell_volume                     2461.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-Seed (Barbour, 2001; Atwood & Barbour, 2003)
;
_computing_publication_material
;
X-Seed
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7430
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.032
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.7352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                2654
_reflns_number_total             2851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618254b.txt
_cod_data_source_block           1
_cod_original_cell_volume        2461.7(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7052149