pH-Dependent Syntheses, Structural and Spectroscopic Characterization, and Chemical Transformations of Aqueous Co(II)-Quinate Complexes: An Effort to Delve into the Structural Speciation of the Binary Co(II)-Quinic Acid System
M. Menelaou; A. Konstantopai; C. Mateescu; H. Zhao; C. Drouza; N. Lalioti; A. Salifoglou; Inorganic Chemistry 48 (2009) 8092–8105; doi:10.1021/ic801500x

data_4302985
_publ_section_title
;
pH-Dependent Syntheses, Structural and Spectroscopic Characterization, and
Chemical Transformations of Aqueous Co(II)-Quinate Complexes: An Effort
to Delve into the Structural Speciation of the Binary Co(II)-Quinic Acid
System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8092
_journal_page_last               8105
_journal_paper_doi               10.1021/ic801500x
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C7 H16 Co0.5 O8.5'
_chemical_formula_weight         265.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.430(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2198(10)
_cell_length_b                   5.8004(6)
_cell_length_c                   15.3470(12)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8517
_cell_measurement_theta_min      3.2395
_cell_volume                     1116.45(17)
_computing_cell_refinement
;
'Mon Aug 07 20:46:32 2006'
;
_computing_data_collection
;
'Mon Aug 07 20:46:32 2006'
;
_computing_data_reduction
;
'Mon Aug 07 20:46:32 2006'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16270
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         30.95
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Mon Aug 07 20:46:32 2006'
;
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.2844
_exptl_crystal_size_mid          0.1860
_exptl_crystal_size_min          0.0842
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0634P)^2^+0.8027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                5607
_reflns_number_total             5938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801500x_si_002.cif
_cod_data_source_block           mml64
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C7 H16 Co0.50 O8.50'
_cod_database_code               4302985