<i>N</i>,<i>N</i>'-Bis(2-ammonioethyl)oxamide diperchlorate
Cheng-Yong Su; Wen-Jun Zhang; Bei-Sheng Kang; Acta Crystallographica Section C 55 (1999) 636–637; doi:10.1107/S010827019801470X

data_2008396
_publ_contact_author
;
   Dr. Cheng-Yong Su
   Institute of Physical Chemistry
   School of Chemistry and Chemical Engineering
   Zhongshan University
   Guangzhou 510275
   China
;
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-ammonioethyl)oxamide diperchlorate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              636
_journal_page_last               637
_journal_paper_doi               10.1107/S010827019801470X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H16 N4 02 ^2 +^.2ClO4 ^-^'
_chemical_formula_sum            'C6 H16 Cl2 N4 O10'
_chemical_formula_weight         375.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.517(2)
_cell_length_b                   7.731(2)
_cell_length_c                   10.830(2)
_cell_measurement_reflns_used    478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      6.05
_cell_volume                     713.1(3)
_computing_cell_refinement       'BIOTEX (Pflugrath et al., 1996)'
_computing_data_reduction        BIOTEX
_computing_molecular_graphics    SHELXS86
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS IIC IP'
_diffrn_measurement_method       'oscillation frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2158
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             388
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_obs          0.0662
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.2199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1746
_refine_ls_wR_factor_obs         0.1681
_reflns_number_observed          1104
_reflns_number_total             1186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            os1034.cif
_cod_data_source_block           scy30
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.2199P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0948P)^2^+0.2199P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008396
_cod_database_fobs_code          2008396