(Ethylenediamine-κ^2^<i>N</i>,<i>N</i>)bis[2-(pyridin-2-yl-κ<i>N</i>)-1,3-imidazol-1-ido-κ<i>N</i>^1^]cobalt(III) nitrate monohydrate
Feng, Xiu-Ling; Zhang, Yu-Ping; Acta Crystallographica Section E 68 (2012) m1155–; doi:10.1107/S1600536812032692

data_2236153
_publ_section_title
;
 (Ethylenediamine-\k^2^<i>N</i>,<i>N</i>)bis[2-(pyridin-2-yl-\k<i>N</i>)-1,3-imidazol-1-ido-\k<i>N</i>^1^]cobalt(III)
 nitrate monohydrate
;
_journal_coeditor_code           CV5321
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1155
_journal_paper_doi               10.1107/S1600536812032692
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C8 H6 N3)2 (C2 H8 N2)] N O3 , H2 O'
_chemical_formula_moiety         'C18 H20 Co N8 +, N O3 -, H2 O'
_chemical_formula_sum            'C18 H22 Co N9 O4'
_chemical_formula_weight         487.38
_chemical_name_systematic
;
(Ethylenediamine-\k^2^<i>N</i>,<i>N</i>)bis[2-(pyridin-2-yl-\k<i>N</i>)-
1,3-imidazol-1-ido-\k<i>N</i>^1^]cobalt(III) nitrate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                76.133(2)
_cell_angle_beta                 75.672(2)
_cell_angle_gamma                68.7970(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6669(5)
_cell_length_b                   11.0574(8)
_cell_length_c                   12.5304(10)
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.947
_cell_measurement_theta_min      2.562
_cell_volume                     1069.62(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5376
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0517P)^2^+0.5557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2907
_reflns_number_total             3714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5321.cif
_cod_data_source_block           I
_cod_database_code               2236153
_cod_database_fobs_code          2236153