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_4077780
_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 H10 Co F6 O4 P'
_chemical_formula_weight         422.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.99(2)
_cell_length_b                   9.930(10)
_cell_length_c                   7.462(8)
_cell_measurement_temperature    223(2)
_cell_volume                     701.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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    0.2591
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            495
_diffrn_reflns_theta_full        23.02
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         495
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                174
_reflns_number_total             495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990141d.cif
_cod_data_source_block           cokb
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4077780