Hydrogen Bonds within an Ionic Environment: The Remarkable Behavior of the Zwitterion [CoIII(η5-C5H4COOH)(η5-C5H4COO)]
Braga, Dario; Maini, Lucia; Polito, Marco; Grepioni, Fabrizia; Organometallics 18 (1999) 2577–; doi:10.1021/om990141d

data_4077782
_publ_section_title
;
 Hydrogen Bonds within an Ionic Environment:&#x00A0; The Remarkable
 Behavior of the Zwitterion [CoIII(\h5-C5H4COOH)(\h5-C5H4COO)]
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2577
_journal_paper_doi               10.1021/om990141d
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C12 H9 Co F3 K0.5 O4 P0.5'
_chemical_formula_weight         368.16
_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                74.40(3)
_cell_angle_beta                 78.22(3)
_cell_angle_gamma                74.45(2)
_cell_formula_units_Z            2
_cell_length_a                   5.951(2)
_cell_length_b                   7.8640(10)
_cell_length_c                   14.298(8)
_cell_measurement_temperature    223(2)
_cell_volume                     614.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2007
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3242
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                1315
_reflns_number_total             2931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990141d.cif
_cod_data_source_block           cokea
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H9 Co F3 K0.50 O4 P0.50'
_cod_database_code               4077782