Diazidobis(5,5'-dimethyl-2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')cobalt(II) monohydrate
Phatchimkun, Jaturong; Chaichit, Narongsak; Acta Crystallographica Section E 67 (2011) m516–m517; doi:10.1107/S1600536811011305

data_2229643
_publ_section_title
;
 Diazidobis(5,5'-dimethyl-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 monohydrate
;
_journal_coeditor_code           FJ2407
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m516
_journal_page_last               m517
_journal_paper_doi               10.1107/S1600536811011305
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C12 H12 N2)2 (N3)2], H2 O'
_chemical_formula_moiety         'C24 H24 Co N10, H O'
_chemical_formula_sum            'C24 H25 Co N10 O'
_chemical_formula_weight         529.46
_chemical_name_systematic
;
Diazidobis(5,5'-dimethyl-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')\
cobalt(II) monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1030(3)
_cell_length_b                   8.5544(2)
_cell_length_c                   16.7062(5)
_cell_measurement_reflns_used    7908
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.571
_cell_measurement_theta_min      0.484
_cell_volume                     2444.22(10)
_computing_cell_refinement
'COLLECT (Nonius, 2002) and DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13768
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0369P)^2^+0.4953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                2176
_reflns_number_total             2606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2407.cif
_cod_data_source_block           I
_cod_database_code               2229643
_cod_database_fobs_code          2229643