Tetraaquabis(3,5-di-4-pyridyl-1,2,4-triazolato-κ<i>N</i>)cobalt(II) dihydrate
Dong, Lin Yi; Acta Crystallographica Section E 65 (2009) m487–m488; doi:10.1107/S1600536809011982

data_2221771
_publ_section_title
;
 Tetraaquabis(3,5-di-4-pyridyl-1,2,4-triazolato-\k<i>N</i>)cobalt(II)
 dihydrate
;
_journal_coeditor_code           NG2566
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m487
_journal_page_last               m488
_journal_paper_doi               10.1107/S1600536809011982
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C12 H8 N5)2 (H2 O1)4], 2(H2 O1)'
_chemical_formula_moiety         'C24 H28 Co N10 O6'
_chemical_formula_sum            'C24 H28 Co N10 O6'
_chemical_formula_weight         611.49
_chemical_name_systematic
;Tetraaquabis(3,5-di-4-pyridyl-1,2,4-triazolato-\k<i>N</i>)cobalt(II)
 dihydrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 107.34(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3660(15)
_cell_length_b                   15.654(3)
_cell_length_c                   11.857(2)
_cell_measurement_reflns_used    556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.5
_cell_volume                     1305.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11054
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2009
_reflns_number_total             2423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2566.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221771
_cod_database_fobs_code          2221771