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_2014785
_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 + , Br - , H2 O'
_chemical_formula_moiety         'C6 H7 N4 + , Br - , H2 O'
_chemical_formula_sum            'C6 H9 Br N4 O'
_chemical_formula_weight         233.08
_chemical_name_common
;
4,4'-Bipyrazolium bromide monohydrate
;
_chemical_name_systematic
;
4-(1H-pyrazol-4-yl)pyrazolium bromide monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.52(3)
_cell_angle_beta                 108.53(3)
_cell_angle_gamma                97.31(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1352(11)
_cell_length_b                   8.505(2)
_cell_length_c                   9.056(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      17.77
_cell_measurement_theta_min      12.11
_cell_volume                     461.5(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w-2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0173
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2879
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.414
_exptl_absorpt_correction_T_max  0.3791
_exptl_absorpt_correction_T_min  0.3209
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.23
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.0613P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                1611
_reflns_number_total             2204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1085.cif
_cod_data_source_block           I
_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_sg_symbol_H-M      P-1
_cod_database_code               2014785
_cod_database_fobs_code          2014785