A Cadmium(II) Complex of Creatinine, [Cd(C~2~H~3~O~2~)~2~(C~4~H~7~N~3~O)~2~].0.5H~2~O
Chotalia, R.; Hambley, T. W.; Ridley, D. D.; Turner, P.; Acta Crystallographica Section C 52 (1996) 3043–3045; doi:10.1107/S0108270196009833

data_2005834
_publ_contact_author
;
    Rohit Chotalia,
 School of Chemistry, University of Sydney, NSW 2006, Australia
;
_publ_section_title
;
 A Cadmium(II) Complex of Creatinine,
 [Cd(C~2~H~3~O~2~)~2~(C~4~H~7~N~3~O)~2~].0.5H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3043
_journal_page_last               3045
_journal_paper_doi               10.1107/S0108270196009833
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cd(C4 H7 N3 O)2(C2 H3 O2)2] , 0.5H2 O'
_chemical_formula_sum            'C12 H21 Cd N6 O6.5'
_chemical_formula_weight         465.76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.791(2)
_cell_length_b                   13.791(2)
_cell_length_c                   20.313(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      19.26
_cell_volume                     3863.4(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Softaware (Molecular Structure Corporation,
1983)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2395
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.46
_diffrn_standards_interval_count '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.798
_refine_ls_goodness_of_fit_obs   2.798
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_obs          0.0305
_refine_ls_shift/esd_max         0.0002
_refine_ls_shift/esd_mean        0.0450
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.003|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0302
_refine_ls_wR_factor_obs         0.0302
_reflns_number_observed          1472
_reflns_number_total             1810
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ta1102.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.003|Fo|^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) + 0.003|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3863.4(9)
_cod_original_sg_symbol_H-M      'I 41/a     '
_cod_original_formula_sum        'C12 H21 Cd N6 O6.50 '
_cod_database_code               2005834