In search of molecular precursors for cadmium sulfide—new complexes with a sulfur-rich kernel: cadmium(ii) tri-tert-butoxysilanethiolates with additional diethyldithiocarbamato ligand
Kropidłowska, Anna; Chojnacki, Jarosław; Fahmi, Amir; Becker, Barbara; Dalton Transactions  (2008) 6825–6831; doi:10.1039/b806248j

data_7004354
_publ_section_title
;
 In search of molecular precursors for cadmium sulfide---new complexes
 with a sulfur-rich kernel: cadmium(ii) tri-tert-butoxysilanethiolates
 with additional diethyldithiocarbamato ligand
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6825
_journal_page_last               6831
_journal_paper_doi               10.1039/b806248j
_journal_year                    2008
_chemical_formula_moiety         'C29 H64 Cd N O6 S4 Si2 1-, C16 H36 N 1+'
_chemical_formula_sum            'C45 H100 Cd N2 O6 S4 Si2'
_chemical_formula_weight         1062.09
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-11-07T16:01:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.641(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.8773(9)
_cell_length_b                   21.9626(9)
_cell_length_c                   25.4375(10)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     12026.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '4-axis, \k-geometry diffractometer'
_diffrn_measurement_device_type  'KM4CCD, Oxford Diffraction'
_diffrn_measurement_method       '\w scans, 0.75\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            102895
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.81
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         31918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+23.4604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                26111
_reflns_number_total             31918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806248j.txt
_cod_data_source_block           comp3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004354