Bis(μ-3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^-bis[aqua(2-phenyl-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^)cobalt(II)]
Wang, Xiang-Cheng; Chen, Jing; Wang, Chun-Jie; Li, Chun-Xiang; Acta Crystallographica Section E 66 (2010) m751–m752; doi:10.1107/S1600536810017629

data_2226513
_publ_section_title
;
 Bis(\m-3,5-dinitro-2-oxidobenzoato)-\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^-bis[aqua(2-phenyl-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-\k^2^<i>N</i>^7^,<i>N</i>^8^)cobalt(II)]
;
_journal_coeditor_code           HY2303
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m751
_journal_page_last               m752
_journal_paper_doi               10.1107/S1600536810017629
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (C7 H2 N2 O7)2 (C19 H12 N4)2 (H2 O)2]'
_chemical_formula_moiety         'C52 H32 Co2 N12 O16'
_chemical_formula_sum            'C52 H32 Co2 N12 O16'
_chemical_formula_weight         1198.76
_chemical_name_systematic
;
Bis(\m-3,5-dinitro-2-oxidobenzoato)-\k^3^O^1^,O^2^:O^1^;\k^3^O^1^:O^1^,O^2^-
bis[aqua(2-phenyl-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-
\k^2^<i>N</i>^7^,<i>N</i>^8^)cobalt(II)]
;
_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           SHELXL-97
_cell_angle_alpha                102.690(4)
_cell_angle_beta                 107.282(4)
_cell_angle_gamma                90.459(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2943(4)
_cell_length_b                   11.0232(5)
_cell_length_c                   13.6139(7)
_cell_measurement_reflns_used    3653
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4.3681
_cell_volume                     1155.90(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra CCD'
_diffrn_measurement_method       \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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7153
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.002
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                2933
_reflns_number_total             4041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2303.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2226513
_cod_database_fobs_code          2226513