Tetraaquabis[2-(3-benzoylphenyl)propanoato-κ<i>O</i>]cobalt(II) monohydrate
Zhu-Yan Zhang; Peng-Gang Chen; Zhao-Peng Deng; Nan Yu; Bing-Yi Liu; Acta Crystallographica Section E 63 (2007) m1900–m1901; doi:10.1107/S1600536807027572

data_2214197
_publ_section_title
;
 Tetraaquabis[2-(3-benzoylphenyl)propanoato-\k<i>O</i>]cobalt(II)
 monohydrate
;
_journal_coeditor_code           GK2071
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1900
_journal_page_last               m1901
_journal_paper_doi               10.1107/S1600536807027572
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C16 H13 O3)2 (H2 O)4], H2 O'
_chemical_formula_moiety         'C32 H34 Co O10, H2 O'
_chemical_formula_sum            'C32 H36 Co O11'
_chemical_formula_weight         655.54
_chemical_name_systematic
;
Tetraaquabis[2-(3-benzoylphenyl)propanoato-\k<i>O</i>]cobalt(II) monohydrate
;
_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                92.08(3)
_cell_angle_beta                 99.69(3)
_cell_angle_gamma                108.92(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5966(17)
_cell_length_b                   8.8939(18)
_cell_length_c                   21.872(4)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.23
_cell_volume                     1551.9(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15351
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0981P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                4192
_reflns_number_total             7032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P  1'
_cod_database_code               2214197
_cod_database_fobs_code          2214197