Structure, Single Crystal EPR Spectra, and Exchange Interactions in [Cu(l-proline)2]2.5H2O and Cu(d,l-proline)2.2H2O
R. P. Sartoris; L. Ortigoza; N. M. C. Casado; Rafael Calvo; E. E. Castellano; O. E. Piro; Inorganic Chemistry 38 (1999) 3598–3604; doi:10.1021/ic9900758

data_4322178
_publ_contact_author
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        Rafael Calvo
        Departamento de F\'isica
        Facultad de Bioqu\'imica y Ciencias Biol\'ogicas
        Universidad Nacional del Litoral and INTEC (CONICET-UNL)
        C.C. 91, 3000 Santa Fe 
        Argentina
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_publ_contact_author_email       rcalvo@intec.unl.edu.ar
_publ_contact_author_fax         '54 342 455 0944'
_publ_contact_author_phone       '54 342 457 5213'
_publ_section_title
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 Structure, Single Crystal EPR Spectra, and Exchange Interactions in
 [Cu(l-proline)2]2.5H2O and Cu(d,l-proline)2.2H2O
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3598
_journal_page_last               3604
_journal_paper_doi               10.1021/ic9900758
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural     '[Cu(L-pro)2(H2O)][Cu(L-pro)2(H2O)2].H2O'
_chemical_formula_sum            'C20 H42 Cu2 N4 O13'
_chemical_formula_weight         637.66
_chemical_name_systematic
; 
 aquabis(L-prolinate)copper(II) diaquabis(L-prolinate)copper(II) monohydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of example.cif (CRYSDATA)'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.96(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.187(1)
_cell_length_b                   12.172(3)
_cell_length_c                   11.661(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      11.0
_cell_volume                     1439.6(4)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELX-76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX-76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2563
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details yes
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           blocked
_refine_ls_number_parameters     353
_refine_ls_number_reflns         1833
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)+0.0006F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1833
_reflns_number_total             2446
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ic9900758.cif
_cod_data_source_block           s76
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(Fo)+0.0006F^2^]' 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)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322178