(Acetato-κ^2^<i>O</i>,<i>O</i>')(aqua-κ<i>O</i>)[1-(2-pyridylmethylidene-κ<i>N</i>)semicarbazide-κ^2^<i>N</i>^1^,<i>O</i>](thiocyanato-κ<i>S</i>)cadmium(II) monohydrate
Ling-Feng Deng; Gui-Quan Guo; Di-Chang Zhong; Ji-Hua Deng; Acta Crystallographica Section E 63 (2007) m2434–m2435; doi:10.1107/S1600536807041487

data_2215180
_publ_section_title
;(Acetato-\k^2^<i>O</i>,<i>O</i>')(aqua-\k<i>O</i>)[1-(2-pyridylmethylidene-\k<i>N</i>)semicarbazide-\k^2^<i>N</i>^1^,<i>O</i>](thiocyanato-\k<i>S</i>)cadmium(II)
 monohydrate
;
_journal_coeditor_code           IM2029
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2434
_journal_page_last               m2435
_journal_paper_doi               10.1107/S1600536807041487
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd (C2 H3 O2) (N C S) (C7 H8 N4 O) (H2 O)], H2 O'
_chemical_formula_moiety         'C10 H13 Cd N5 O4 S, H2 O'
_chemical_formula_sum            'C10 H15 Cd N5 O5 S'
_chemical_formula_weight         429.73
_chemical_name_systematic
;
(Acetato-\k^2^O,O')(aqua-\kO)[1-(2-pyridylmethylidene-\kN)semicarbazide-\
\k^2^N^1^,O](thiocyanato-\kS)cadmium(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7670(10)
_cell_length_b                   7.7345(7)
_cell_length_c                   13.9640(10)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.8
_cell_volume                     1573.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14208
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                2921
_reflns_number_total             3919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2029.cif
_cod_data_source_block           I
_cod_original_cell_volume        1573.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215180
_cod_database_fobs_code          2215180