Poly[di-μ~5~-adipato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''',<i>O</i>'''-μ~4~-adipato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''-bis[2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^]tricobalt(II)]
Xu, Mao-Liang; Zhou, Rui; Wang, Ge-Yang; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m710–m711; doi:10.1107/S1600536808010738

data_2218045
_publ_section_title
Poly[di-\m~5~-adipato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''',<i>O</i>'''-\m~4~-adipato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''-bis[2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-\k^2^<i>N</i>^7^,<i>N</i>^8^]tricobalt(II)]
_journal_coeditor_code           BH2161
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m710
_journal_page_last               m711
_journal_paper_doi               10.1107/S1600536808010738
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co3 (C6 H8 O4)3 (C19 H12 N4)2]'
_chemical_formula_moiety         'C56 H48 Co3 N8 O12'
_chemical_formula_sum            'C56 H48 Co3 N8 O12'
_chemical_formula_weight         1201.81
_chemical_name_systematic
;
Poly[di-\m~5~-adipato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''',
<i>O</i>'''-\m~4~-adipato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''-
bis[2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-
\k^2^<i>N</i>^7^,<i>N</i>^8^]tricobalt(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           SHELXL97
_cell_angle_alpha                69.48(2)
_cell_angle_beta                 83.23(2)
_cell_angle_gamma                87.34(2)
_cell_formula_units_Z            2
_cell_length_a                   8.150(4)
_cell_length_b                   15.896(8)
_cell_length_c                   20.474(9)
_cell_measurement_reflns_used    12081
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2467(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23585
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0677P)^2^+0.2367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                5288
_reflns_number_total             10947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2161.cif
_cod_data_source_block           I
_cod_database_code               2218045
_cod_database_fobs_code          2218045