Bis{4-phenyl-1-[1-(pyridin-2-yl-κ<i>N</i>)ethylidene]thiosemicarbazidato-κ^2^<i>N</i>^1^,<i>S</i>}cadmium
de Fonseca, Alexandra; Gervini, Vanessa Carratu; Bresolin, Leandro; Locatelli, Aline; de Oliveira, Adriano Bof; Acta Crystallographica Section E 68 (2012) m635–m636; doi:10.1107/S1600536812016558

data_2234538
_publ_section_title
;
 Bis{4-phenyl-1-[1-(pyridin-2-yl-\k<i>N</i>)ethylidene]thiosemicarbazidato-\k^2^<i>N</i>^1^,<i>S</i>}cadmium
;
_journal_coeditor_code           BT5877
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m635
_journal_page_last               m636
_journal_paper_doi               10.1107/S1600536812016558
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C14 H13 N4 S1)2]'
_chemical_formula_moiety         'C28 H26 Cd N8 S2'
_chemical_formula_sum            'C28 H26 Cd N8 S2'
_chemical_formula_weight         651.09
_chemical_name_common
Bis(2-acetylpyridine-(4-phenylthiosemicarbazonate)cadmiun(II)
_chemical_name_systematic
;
Bis{4-phenyl-1-[1-(pyridin-2-yl-\k<i>N</i>)ethylidene]thiosemicarbazidato-
\k^2^<i>N</i>^1^,<i>S</i>}cadmium
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                116.4950(10)
_cell_angle_beta                 105.7570(10)
_cell_angle_gamma                96.1220(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8452(2)
_cell_length_b                   13.0116(3)
_cell_length_c                   13.1736(5)
_cell_measurement_reflns_used    5467
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.33
_cell_volume                     1401.81(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29421
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.8163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0314P)^2^+0.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                5975
_reflns_number_total             8199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5877.cif
_cod_data_source_block           I
_cod_database_code               2234538
_cod_database_fobs_code          2234538