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_7004353
_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         'C34 H74 Cd2 N2 O6 S6 Si2'
_chemical_formula_sum            'C34 H74 Cd2 N2 O6 S6 Si2'
_chemical_formula_weight         1080.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2006-11-07T15:28:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                65.199(15)
_cell_angle_beta                 73.677(13)
_cell_angle_gamma                78.583(12)
_cell_formula_units_Z            1
_cell_length_a                   10.6730(14)
_cell_length_b                   10.7200(16)
_cell_length_c                   12.452(2)
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4637
_cell_measurement_theta_min      3.002
_cell_volume                     1235.9(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       '4-axis, \k-geometry diffractometer'
_diffrn_measurement_device_type  'KM4CCD, Oxford Diffraction'
_diffrn_measurement_method       '\w scans, 0.75\%'
_diffrn_orient_matrix_UB_11      0.0024361077
_diffrn_orient_matrix_UB_12      -0.0727496369
_diffrn_orient_matrix_UB_13      0.0310960978
_diffrn_orient_matrix_UB_21      0.019564785
_diffrn_orient_matrix_UB_22      -0.0078263463
_diffrn_orient_matrix_UB_23      -0.0563514512
_diffrn_orient_matrix_UB_31      0.0666895456
_diffrn_orient_matrix_UB_32      -0.00206144
_diffrn_orient_matrix_UB_33      0.0004596636
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12186
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.94469
_exptl_absorpt_correction_T_min  0.80282
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+3.0298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                6262
_reflns_number_total             7054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806248j.txt
_cod_data_source_block           comp2
_cod_database_code               7004353