Dichlorido{(2<i>E</i>)-2-[phenyl(pyridin-2-yl)methylidene]hydrazinecarbothioamide}cadmium(II) methanol monosolvate
Aravindakshan, Ambili A.; Seena, V.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 70 (2014) m301–m302; doi:10.1107/S1600536814015694

data_2239776
_publ_section_title
;
 Dichlorido{(2<i>E</i>)-2-[phenyl(pyridin-2-yl)methylidene]hydrazinecarbothioamide}cadmium(II)
 methanol monosolvate
;
_journal_coeditor_code           FJ2677
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m301
_journal_page_last               m302
_journal_paper_doi               10.1107/S1600536814015694
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd Cl2 (C13 H12 N4 S)], C H4 O'
_chemical_formula_moiety         'C13 H12 Cd Cl2 N4 S, C H4 O'
_chemical_formula_sum            'C14 H16 Cd Cl2 N4 O S'
_chemical_formula_weight         471.67
_chemical_name_systematic
'Dichlorido{(2<i>E</i>)-2-[phenyl(pyridin-2-yl)methylidene]hydrazinecarbothioamide}cadmium(II) methanol monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2008
_cell_angle_alpha                90
_cell_angle_beta                 95.248(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7213(4)
_cell_length_b                   12.9759(8)
_cell_length_c                   18.3318(11)
_cell_measurement_reflns_used    8955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1000
_cell_measurement_theta_min      2.7270
_cell_volume                     1828.98(18)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2010)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2008 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13483
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.728
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.596
_refine_ls_extinction_coef       0.0143(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.2328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3804
_reflns_number_total             4392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fj2677sup1.cf
_cod_data_source_block           I
_cod_database_code               2239776
_cod_database_fobs_code          2239776
_shelx_hkl_checksum              81957
_shelx_res_checksum              42261
_shelxl_version_number           2.014