Saccharinate as a Versatile Polyfunctional Ligand. Four Distinct Coordination Modes, Misdirected Valence, and a Dominant Aggregate Structure from a Single Reaction System
Larry R. Falvello; Julio Gomez; Isabel Pascual; Milagros Tomás; Esteban P. Urriolabeitia; Arthur J. Schultz; Inorganic Chemistry 40 (2001) 4455–4463; doi:10.1021/ic010300x

data_4320111
_publ_contact_author_address
; Department of Inorganic Chemistry
  University of Zaragoza
  Plaza San Francisco s/n
  E-50009 Zaragoza
  Spain
;
_publ_contact_author_fax         34()976761187
_publ_contact_author_name        'Larry R. Falvello'
_publ_contact_author_phone       34()976761179
_publ_section_title
;
 Saccharinate as a Versatile Polyfunctional Ligand. Four Distinct
 Coordination Modes, Misdirected Valence, and a Dominant Aggregate
 Structure from a Single Reaction System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4455
_journal_page_last               4463
_journal_paper_doi               10.1021/ic010300x
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C14 H22 Cu N6 O7 S2'
_chemical_formula_weight         514.04
_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   difmap
_audit_creation_method           EDT
_cell_angle_alpha                97.55(2)
_cell_angle_beta                 92.46(2)
_cell_angle_gamma                99.35(2)
_cell_formula_units_Z            2
_cell_length_a                   6.998(1)
_cell_length_b                   10.528(2)
_cell_length_c                   13.881(2)
_cell_measurement_temperature    20(2)
_cell_volume                     998.2(3)
_computing_data_collection       SCD
_computing_data_reduction        ANVRED,INTEGRATE
_computing_molecular_graphics    'SHELXTL Rel. 5.05/VMS (Siemens)'
_computing_publication_material  EDT
_computing_structure_refinement  'GSAS (Larson and Von Dreele)'
_computing_structure_solution    'From known coordinates'
_diffrn_ambient_temperature      20(2)
_diffrn_measurement_device_type
; 
 Single Crystal Diffractometer
 Time-of-flight instrument using multiple wavelengths
;
_diffrn_measurement_method       'three-dimensional histograms'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source
;
 Intense Pulsed Neutron Source
 Argonne National Laboratory
;
_diffrn_radiation_type           neutron
_diffrn_reflns_number            7258
_exptl_crystal_colour            blue
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'large block'
_refine_ls_extinction_coef       3.591E-06(1.465E-07)
_refine_ls_extinction_method     'Type I'
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7258
_refine_ls_R_factor_gt           0.098
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
    SigmaFoSq = SigmaFoSq + (0.002*FoSq)
    Wght = (2*Fo/SigmaFoSq)**2
    Weights are scaled by Min(Fo/Fc,Fc/Fo)**4
;
_refine_ls_wR_factor_gt          0.049
_reflns_threshold_expression     >3sigma(F**2)
_cod_data_source_file            ic010300x_6.cif
_cod_data_source_block           cpd7Neutron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        998.1(2)
_cod_database_code               4320111