Tetraaqua(1,10-phenanthroline-5,6-dione-κ^2^<i>N</i>,<i>N</i>')cobalt(II) dinitrate
Shi, Wen-Juan; Acta Crystallographica Section E 65 (2009) m653–; doi:10.1107/S1600536809017826

data_2221896
_publ_section_title
;
 Tetraaqua(1,10-phenanthroline-5,6-dione-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 dinitrate
;
_journal_coeditor_code           AT2784
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m653
_journal_paper_doi               10.1107/S1600536809017826
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C12 H6 N2 O2) (H2 O)4] (N O3)2'
_chemical_formula_moiety         'C12 H14 Co N2 O6 2+, 2(N O3 -)'
_chemical_formula_sum            'C12 H14 Co N4 O12'
_chemical_formula_weight         465.20
_chemical_name_systematic
;
Tetraaqua(1,10-phenanthroline-5,6-dione-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
dinitrate
;
_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'
_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                 105.248(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7978(12)
_cell_length_b                   10.6388(10)
_cell_length_c                   13.0989(12)
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.52
_cell_volume                     1720.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4509
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.8729
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1695
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0507
_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^)+(0.071P)^2^+5.1444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                1549
_reflns_number_total             1695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2784.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221896
_cod_database_fobs_code          2221896