Crystal structure of <i>cis</i>-bis{4-phenyl-1-[(3<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]thiosemicarbazidato-κ^3^<i>O</i>,<i>N</i>^1^,<i>S</i>}cadmium(II) with an unknown solvent molecule
Nogueira, Vanessa Senna; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof; Acta Crystallographica Section E 71 (2015) m234–m235; doi:10.1107/S2056989015021428

data_2241336
_publ_section_title
;
 Crystal structure of
 <i>cis</i>-bis{4-phenyl-1-[(3<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]thiosemicarbazidato-\k^3^<i>O</i>,<i>N</i>^1^,<i>S</i>}cadmium(II)
 with an unknown solvent molecule
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m234
_journal_page_last               m235
_journal_paper_doi               10.1107/S2056989015021428
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C17 H20 N3 O S)2]'
_chemical_formula_moiety         'C34 H40 Cd N6 O2 S2'
_chemical_formula_sum            'C34 H40 Cd N6 O2 S2'
_chemical_formula_weight         741.24
_chemical_name_systematic
<i>cis</i>-Bis{4-phenyl-1-[(3<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]thiosemicarbazidato-\k^3^<i>O</i>,<i>N</i>^1^,<i>S</i>}cadmium(II)
_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_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_creation_method           SHELXL-2014
_cell_angle_alpha                68.727(3)
_cell_angle_beta                 72.094(3)
_cell_angle_gamma                89.892(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3613(3)
_cell_length_b                   12.3817(4)
_cell_length_c                   16.5366(6)
_cell_measurement_temperature    170(2)
_cell_volume                     1866.74(12)
_computing_cell_refinement
;
<i>X-AREA</i> (Stoe & Cie, 2008)
;
_computing_data_collection
;
<i>X-AREA</i> (Stoe & Cie, 2008)
;
_computing_data_reduction
;
<i>X-AREA</i> (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2006)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010) and <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27175
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.004
_diffrn_reflns_theta_min         1.399
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-RED32</i> and <i>X-SHAPE</i>; Stoe & Cie, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.771
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                7089
_reflns_number_total             8157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5430sup1.cif
_cod_data_source_block           I
_cod_database_code               2241336
_shelx_res_checksum              57185
_shelxl_version_number           2.014
_cod_database_fobs_code 2241336