Decomposition of Ascorbic Acid in the Presence of Cadmium Ions Leads to Formation of a Polymeric Cadmium Oxalate Species with Peculiar Structural Features
Pierluigi Orioli; Bruno Bruni; Massimo Di Vaira; Luigi Messori; Francesca Piccioli; Inorganic Chemistry 41 (2002) 4312–4314; doi:10.1021/ic025598l

data_4318415
_publ_contact_author
;
  Prof. P. Orioli
  Dipartimento di Chimica
  via G. Capponi 7 
  50121 Firenze
  Italy
;
_publ_contact_author_email       orioli@cerm.unifi.it
_publ_contact_author_fax         '++39 055 2757555'
_publ_contact_author_phone       '++39 055 2757554'
_publ_section_title
;
 Decomposition of Ascorbic Acid in the Presence of Cadmium Ions Leads to
 Formation of a Polymeric Cadmium Oxalate Species with Peculiar Structural
 Features
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4312
_journal_page_last               4314
_journal_paper_doi               10.1021/ic025598l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C4 H12 Cd2 O14'
_chemical_formula_weight         508.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                74.640(10)
_cell_angle_beta                 74.250(10)
_cell_angle_gamma                80.910(10)
_cell_formula_units_Z            1
_cell_length_a                   6.0100(10)
_cell_length_b                   6.6680(10)
_cell_length_c                   8.4980(10)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      15
_cell_volume                     314.70(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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    0.0066
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1464
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   'empirical, psi scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.685
_exptl_crystal_description       prism
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       0.1008(49)
_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_all   1.154
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_hydrogen_treatment    'refined with restraints'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.146
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_obs          0.0240
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0605
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          1462
_reflns_number_total             1464
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025598l.cif
_cod_data_source_block           cdox
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.1965P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.1965P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4318415