Tris(phenanthroline-κ^2^<i>N,N</i>')cobalt(II) fumarate fumaric acid tetrahydrate
Yu Liu; Duan-Jun Xu; Chen-Hsiung Hung; Acta Crystallographica Section E 59 (2003) m297–m299; doi:10.1107/S1600536803009024

data_2201942
_publ_section_title
;
 Tris(phenanthroline-\k^2^<i>N,N</i>')cobalt(II) fumarate fumaric acid
 tetrahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m297
_journal_page_last               m299
_journal_paper_doi               10.1107/S1600536803009024
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Co (C12 H8 N2)3] (C3 H2 O4) (C3 H3 O4), C3 H4 O4, 4H2 O'
_chemical_formula_moiety
'C36 H24 Co N6, C4 H4 O4, C4 H3 O4, C2 H2 O2, C2 H O2, 4(H2 O)'
_chemical_formula_sum            'C48 H42 Co N6 O16'
_chemical_formula_weight         1017.81
_chemical_name_systematic        ?
_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                102.85(2)
_cell_angle_beta                 90.280(10)
_cell_angle_gamma                116.39(2)
_cell_formula_units_Z            2
_cell_length_a                   12.167(2)
_cell_length_b                   12.487(2)
_cell_length_c                   17.040(2)
_cell_measurement_reflns_used    13658
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.5
_cell_volume                     2245.0(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14499
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         1.2
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.052
_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^)+(0.0578P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                5138
_reflns_number_total             9991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6185.cif
_cod_data_source_block           I
_cod_database_code               2201942
_cod_database_fobs_code          2201942