Tris(1<i>H</i>-imidazole-κ<i>N</i>^3^)(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cobalt(II) 3.35-hydrate
Wang, Yan-Jun; Hu, Rui-Ding; Lin, Qiu-Yue; Cheng, Jian-Ping; Acta Crystallographica Section E 65 (2009) m854–; doi:10.1107/S1600536809024039

data_2222524
_publ_section_title
;Tris(1<i>H</i>-imidazole-\k<i>N</i>^3^)(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-\k^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cobalt(II)
 3.35-hydrate
;
_journal_coeditor_code           AT2795
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m854
_journal_paper_doi               10.1107/S1600536809024039
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C8 H8 O5) (C3 H4 N2)3], 3.35H2 O'
_chemical_formula_moiety         'C17 H26.70 Co N6 O8.35'
_chemical_formula_sum            'C17 H26.7 Co N6 O8.35'
_chemical_formula_weight         507.67
_chemical_name_systematic
;
Tris(1<i>H</i>-imidazole-\k<i>N</i>^3^)(7-oxabicyclo[2.2.1]heptane-2,3-
dicarboxylato-\k^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)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                109.912(2)
_cell_angle_beta                 104.3940(10)
_cell_angle_gamma                95.354(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2666(2)
_cell_length_b                   12.6522(5)
_cell_length_c                   12.7200(3)
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      1.75
_cell_volume                     1188.23(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18153
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             529
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0713
_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^)+(0.1424P)^2^+2.537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                4712
_reflns_number_total             5402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2795.cif
_cod_data_source_block           I
_cod_original_cell_volume        1188.23(6)
_cod_original_formula_sum        'C17 H26.70 Co N6 O8.35'
_cod_database_code               2222524
_cod_database_fobs_code          2222524