Bis(2,2'-bipyridyl dioxide-κ^2^<i>N</i>,<i>N</i>')bis(tricyanomethanido)cobalt(II) dihydrate
Qiu, Li-Juan; Luo, Jun; Zhang, Xin-Rong; Liu, Bao-Shu; Acta Crystallographica Section E 66 (2010) m673–m674; doi:10.1107/S1600536810017435

data_2226095
_publ_section_title
;
 Bis(2,2'-bipyridyl
 dioxide-\k^2^<i>N</i>,<i>N</i>')bis(tricyanomethanido)cobalt(II)
 dihydrate
;
_journal_coeditor_code           DN2560
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m673
_journal_page_last               m674
_journal_paper_doi               10.1107/S1600536810017435
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C4 N3)2 (C10 H8 N2 O2)], 2H2 O'
_chemical_formula_moiety         'C28 H16 Co N10 O4, 2(H2 O)'
_chemical_formula_sum            'C28 H20 Co N10 O6'
_chemical_formula_weight         651.47
_chemical_name_systematic
;
Bis(2,2'-bipyridyl
dioxide-\k^2^<i>N</i>,<i>N</i>')bis(tricyanomethanido)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.307(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.575(3)
_cell_length_b                   16.699(6)
_cell_length_c                   9.442(3)
_cell_measurement_reflns_used    887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.628
_cell_measurement_theta_min      2.460
_cell_volume                     1503.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7102
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        2.72
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_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                2511
_reflns_number_total             3193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2560.cif
_cod_data_source_block           I
_cod_original_cell_volume        1503.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226095
_cod_database_fobs_code          2226095