Cd(alloxanthine)~2~(NO~3~)~2~(H~2~O)~2~
Hänggi, G.; Schmalle, H.; Dubler, E.; Acta Crystallographica Section C 50 (1994) 388–391; doi:10.1107/S0108270193008832

data_2009562
_publ_section_title
;
 Cd(alloxanthine)~2~(NO~3~)~2~(H~2~O)~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              388
_journal_page_last               391
_journal_paper_doi               10.1107/S0108270193008832
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H12 Cd1 N10 O12'
_chemical_formula_sum            'C10 H12 Cd N10 O12'
_chemical_formula_weight         576.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                109.25(3)
_cell_angle_beta                 99.62(2)
_cell_angle_gamma                104.44(2)
_cell_formula_units_Z            1
_cell_length_a                   7.135(2)
_cell_length_b                   7.946(4)
_cell_length_c                   9.0390(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      8.1
_cell_volume                     450.8(3)
_computing_cell_refinement       'Enraf-Nonius CAD-4 diffractometer'
_computing_data_collection       'Enraf-Nonius CAD-4 diffractometer'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5854
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        <+-2
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_meas      2.13
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.84
_refine_diff_density_min         -1.82
_refine_ls_extinction_coef       'g = 3.7E-6'
_refine_ls_extinction_method     'empirical, secondary'
_refine_ls_goodness_of_fit_obs   0.535
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4686
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^F~o~ + 0.016F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          4686
_reflns_number_total             5562
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            sh1062.cif
_cod_data_source_block           sh1062_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^F~o~ + 0.016F~o~^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^F~o~ +
0.016F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        450.8(6)
_cod_original_formula_sum        'C10 H12 Cd1 N10 O12'
_cod_database_code               2009562