Diaquabis(thiocyanato-κ<i>N</i>)bis[6-(4<i>H</i>-1,2,4-triazol-4-yl-κ<i>N</i>^1^)pyridin-2-amine]cadmium
Liu, Yuan-Yuan; Yang, Pan; Ding, Bin; Acta Crystallographica Section E 68 (2012) m1095–m1096; doi:10.1107/S1600536812032473

data_2236036
_publ_section_title
;
 Diaquabis(thiocyanato-\k<i>N</i>)bis[6-(4<i>H</i>-1,2,4-triazol-4-yl-\k<i>N</i>^1^)pyridin-2-amine]cadmium
;
_journal_coeditor_code           XU5596
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1095
_journal_page_last               m1096
_journal_paper_doi               10.1107/S1600536812032473
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N C S)2 (C7 H7 N5)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H18 Cd N12 O2 S2'
_chemical_formula_sum            'C16 H18 Cd N12 O2 S2'
_chemical_formula_weight         586.94
_chemical_name_systematic
;
Diaquabis(thiocyanato-\k<i>N</i>)bis[6-(4<i>H</i>-1,2,4-triazol-4-yl-
\k<i>N</i>^1^)pyridin-2-amine]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'
_cell_angle_alpha                106.859(2)
_cell_angle_beta                 95.790(2)
_cell_angle_gamma                110.883(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5586(15)
_cell_length_b                   7.5876(15)
_cell_length_c                   11.311(2)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.96
_cell_volume                     564.70(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3064
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.7963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0172
_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^)+(0.0263P)^2^+0.1431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                1893
_reflns_number_total             1957
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5596.cif
_cod_data_source_block           I
_cod_original_cell_volume        564.7(2)
_cod_database_code               2236036
_cod_database_fobs_code          2236036