(2-Ethyl-2-oxazoline-κ<i>N</i>)bis(<i>N</i>-ethyl-<i>N</i>-phenyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')cadmium
Onwudiwe, Damian C.; Strydom, Christien A.; Hosten, Eric C.; Acta Crystallographica Section E 68 (2012) m1309–; doi:10.1107/S1600536812038433

data_2236347
_publ_section_title
;
 (2-Ethyl-2-oxazoline-\k<i>N</i>)bis(<i>N</i>-ethyl-<i>N</i>-phenyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')cadmium
;
_journal_coeditor_code           HY2583
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1309
_journal_paper_doi               10.1107/S1600536812038433
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C9 H10 N S2)2 (C5 H9 N O)]'
_chemical_formula_moiety         'C23 H29 Cd N3 O S4'
_chemical_formula_sum            'C23 H29 Cd N3 O S4'
_chemical_formula_weight         604.18
_chemical_melting_point          562.15
_chemical_name_systematic
;
(2-Ethyl-2-oxazoline-\k<i>N</i>)bis(<i>N</i>-ethyl-<i>N</i>-
phenyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')cadmium
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                84.7560(10)
_cell_angle_beta                 77.3950(10)
_cell_angle_gamma                70.2900(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3119(2)
_cell_length_b                   11.4395(2)
_cell_length_c                   12.2432(3)
_cell_measurement_reflns_used    192
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      1.71
_cell_volume                     1326.61(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23482
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0233P)^2^+0.6233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                5934
_reflns_number_total             6626
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2583.cif
_cod_data_source_block           I
_cod_database_code               2236347
_cod_database_fobs_code          2236347