Hydrogen Bonding Patterns and Supramolecular Structure of 4,4′-Bipyrazolium Salts
Boldog, Ishtvan; Daran, Jean-Claude; Chernega, Alexander N.; Rusanov, Eduard B.; Krautscheid, Harald; Domasevitch, Konstantin V.; Crystal Growth & Design 9 (2009) 2895–; doi:10.1021/cg9002109

data_4509505
_publ_section_title
;
 Hydrogen Bonding Patterns and Supramolecular Structure of
 4,4&#x2032;-Bipyrazolium Salts
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2895
_journal_paper_doi               10.1021/cg9002109
_journal_volume                  9
_journal_year                    2009
_chemical_compound_source
;
Reaction of organic base with palladium(II) chloride and 
hydrochloric acid in water solution
;
_chemical_formula_moiety         ' C6 H8 N4,  Pd1 Cl4'
_chemical_formula_sum            'C6 H8 Cl4 N4 Pd'
_chemical_formula_weight         384.39
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
4,4'-Bipyrazolium tetrachloropalladate(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             03-30-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 91.255(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6833(1)
_cell_length_b                   10.6295(5)
_cell_length_c                   11.1391(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     554.38(4)
_computing_cell_refinement
; 
 SPARE 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 SPARE 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et all 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et all 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6610
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SPARE 
;
_exptl_crystal_colour            ' orange-yellow '
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             370.725
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8489
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1365
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.00140
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
 1.94     1.67     1.19    0.561    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0574
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1365
_reflns_number_total             1671
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            cg9002109sup1.cif
_cod_data_source_block           (6)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C6 H8 N4 Cl4 Pd '
_cod_database_code               4509505