Diaquabis[2,6-bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine-κ<i>N</i>^2^]bis(selenocyanato-κ<i>N</i>)cobalt(II)
Liu, Yuan-Yuan; Yang, Pan; Acta Crystallographica Section E 68 (2012) m1097–m1098; doi:10.1107/S1600536812032461

data_2236042
_publ_section_title
;
 Diaquabis[2,6-bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine-\k<i>N</i>^2^]bis(selenocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           ZJ2088
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1097
_journal_page_last               m1098
_journal_paper_doi               10.1107/S1600536812032461
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (N C Se)2 (C9 H7 N7)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H18 Co N16 O2 Se2'
_chemical_formula_sum            'C20 H18 Co N16 O2 Se2'
_chemical_formula_weight         731.35
_chemical_name_systematic
;
Diaquabis[2,6-bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine-
\k<i>N</i>^2^]bis(selenocyanato-\k<i>N</i>)cobalt(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.691(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5460(16)
_cell_length_b                   7.2752(7)
_cell_length_c                   20.3148(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2580.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6336
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.6560
_exptl_absorpt_correction_T_min  0.6186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+4.1522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                2083
_reflns_number_total             2280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236042
_cod_database_fobs_code          2236042