Aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(trimethylacetato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-cobalt(II)
Chen, Xiao-Dan; Chen, Hong-Xian; Li, Zhong-Shu; Zhang, Huai-Hong; Sun, Bai-Wang; Acta Crystallographica Section E 65 (2009) m997–; doi:10.1107/S1600536809027251

data_2222532
_publ_section_title
Aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(trimethylacetato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-cobalt(II)
_journal_coeditor_code           AT2827
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m997
_journal_paper_doi               10.1107/S1600536809027251
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C5 H9 O2)2 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C22 H28 Co N2 O5'
_chemical_formula_sum            'C22 H28 Co N2 O5'
_chemical_formula_weight         459.39
_chemical_name_systematic
;
Aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(trimethylacetato)-
\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-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                68.100(6)
_cell_angle_beta                 64.560(5)
_cell_angle_gamma                63.230(6)
_cell_formula_units_Z            2
_cell_length_a                   10.905(2)
_cell_length_b                   11.345(2)
_cell_length_c                   11.476(5)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.3173
_cell_volume                     1116.0(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       'Thin-slice \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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11372
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.2700
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0476P)^2^+0.3479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                4271
_reflns_number_total             5047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2827.cif
_cod_data_source_block           I
_cod_database_code               2222532
_cod_database_fobs_code          2222532