Aqua(3-hydroxybenzoato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) 3-hydroxybenzoate pentahydrate
Jun-Hua Li; Jing-Jing Nie; Jian-Rong Su; Duan-Jun Xu; Acta Crystallographica Section E 64 (2008) m382–m383; doi:10.1107/S1600536808001815

data_2217599
_publ_section_title
;Aqua(3-hydroxybenzoato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 3-hydroxybenzoate pentahydrate
;
_journal_coeditor_code           NG2420
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m382
_journal_page_last               m383
_journal_paper_doi               10.1107/S1600536808001815
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C7 H5 O3) (C12 H8 N2)2 (H2 O)] (C7 H5 O3), 5H2 O'
_chemical_formula_moiety         'C31 H23 Co N4 O4 +, C7 H5 O3 -, 5(H2 O)'
_chemical_formula_sum            'C38 H38 Co N4 O12'
_chemical_formula_weight         801.65
_chemical_name_systematic
;
Aqua(3-hydroxybenzoato-\kO)bis(1,10-phenanthroline-\k^2^N,N')cobalt(II)
3-hydroxybenzoate pentahydrate
;
_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                101.507(5)
_cell_angle_beta                 101.781(4)
_cell_angle_gamma                111.823(7)
_cell_formula_units_Z            2
_cell_length_a                   12.3404(12)
_cell_length_b                   12.6844(16)
_cell_length_c                   13.561(2)
_cell_measurement_reflns_used    6882
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1838.4(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11865
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.61
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0702
_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^)+(0.196P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2468
_reflns_number_gt                4935
_reflns_number_total             6450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2420.cif
_cod_data_source_block           I
_cod_database_code               2217599
_cod_database_fobs_code          2217599