Polar hydrogen-bonded organic chains in 4,4'-bipyrazolium bromide and perchlorate monohydrates
Domasevitch, Konstantin V.; Boldog, Ishtvan; Acta Crystallographica Section C 61 (2005) o373–o376; doi:10.1107/S0108270105010887

data_2014786
_publ_section_title
;
 Polar hydrogen-bonded organic chains in 4,4'-bipyrazolium bromide and
 perchlorate monohydrates
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o373
_journal_page_last               o376
_journal_paper_doi               10.1107/S0108270105010887
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H7 N4 + , Cl O4 - , H2 O'
_chemical_formula_moiety         'C6 H7 N4 + , Cl O4 - , H2 O'
_chemical_formula_sum            'C6 H9 Cl N4 O5'
_chemical_formula_weight         252.62
_chemical_name_common
;
4,4'-Bipyrazolium perchlorate monohydrate
;
_chemical_name_systematic
;
4-(1H-pyrazol-4-yl)pyrazolium perchlorate monohydrate
;
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_cell_measurement_theta_min      7.0
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_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
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_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
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_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    0.393
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.2131P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1085.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        505.43(14)
_cod_database_code               2014786
_cod_database_fobs_code          2014786