Structure of bis[(<i>S</i>)-prolinamidato]copper(II) dihydrate
Gasparri Fava, G.; Belicchi Ferrari, M.; Pelosi, G.; De Munari, E.; Corradini, R.; Marchelli, R.; Dossena, A.; Acta Crystallographica Section C 49 (1993) 1449–1452; doi:10.1107/S0108270193001179

data_2001432
_publ_section_title
;
 Structure of bis[(<i>S</i>)-prolinamidato]copper(II) dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1449
_journal_page_last               1452
_journal_paper_doi               10.1107/S0108270193001179
_journal_volume                  49
_journal_year                    1993
_chemical_formula_analytical     'C10 H22 Cu1 N4 O4'
_chemical_formula_structural     (Cu(C5H9N2O)2)(H2O)2
_chemical_formula_sum            'C10 H22 Cu N4 O4'
_chemical_formula_weight         325.85
_chemical_melting_point          456.5(5)
_chemical_name_systematic
;
bis[(S)-prolinamidato]copper(II) dihydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2.00
_cell_length_a                   10.8970(10)
_cell_length_b                   7.4270(10)
_cell_length_c                   9.5160(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      45
_cell_measurement_theta_min      10
_cell_volume                     709.55(15)
_computing_data_collection
;
Belletti,  Ugozzoli,  Cantoni & Pasquinelli  (1979),
 Lehmann  & Larsen  (1974)
;
_computing_molecular_graphics
;
ORTEP (Johnson, 1965), PLUTO (Motherwell & Clegg, 1976)
;
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX-76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  nickel
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1515
_diffrn_reflns_reduction_process
;
Correction for Lorentz and polarisation effects
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.2914
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.5252
_exptl_crystal_description       'rhomboidal plates'
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details
;
The absolute configuration was established in the early stages of the
refinement by assigning the (S) configuration to the prolinamide ligand.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         996
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.69
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          998
_reflns_number_total             1515
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1038.cif
_cod_data_source_block           al1038a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '456-457' was changed to '456.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '456-457' was changed to '456.5(5)' -
the average value was taken and precision was
estimated.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        709.6(2)
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C10 H22 Cu1 N4 O4'
_cod_database_code               2001432