Melaminium Diperchlorate Hydrate
Martin, A.; Pinkerton, A. A.; Acta Crystallographica Section C 51 (1995) 2174–2177; doi:10.1107/S0108270195003921

data_2003987
_publ_section_title
;
 Melaminium Diperchlorate Hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2174
_journal_page_last               2177
_journal_paper_doi               10.1107/S0108270195003921
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C3 H10 Cl2 N6 O9'
_chemical_formula_weight         345.06
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_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                97.850(10)
_cell_angle_beta                 90.380(10)
_cell_angle_gamma                98.870(10)
_cell_formula_units_Z            2
_cell_length_a                   5.8981(6)
_cell_length_b                   9.2350(10)
_cell_length_c                   11.101(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     591.59(14)
_computing_cell_refinement
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction
'MolEN PROCESS (Fair, 1990) and SORTAV (Blessing, 1987)'
_computing_molecular_graphics    'CACHE WORKSYSTEM (1994)'
_computing_publication_material  'MolEN CIF VAX (Fair, 1990)'
_computing_structure_refinement  'MolEN LSFM (Fair, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -011
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -013
_diffrn_reflns_number            2624
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        3.11
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .606
_exptl_absorpt_correction_T_max  .9987
_exptl_absorpt_correction_T_min  .9293
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .20
_refine_diff_density_max         .28
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       0.13E-4(1)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   3.350
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .035
_reflns_number_observed          2180
_reflns_number_total             2316
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1103.cif
_cod_data_source_block           melamine_diperchlora
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        591.6(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2003987