1,1'-(Butane-1,4-diyl)bis(imidazolium) bis(perchlorate)
Jing-Cai Yao; Li Zhang; Li Qu; Cong Liu; Wei Wang; Acta Crystallographica Section E 63 (2007) o3029–o3029; doi:10.1107/S1600536807024889

data_2213754
_publ_section_title
;
 1,1'-(Butane-1,4-diyl)bis(imidazolium) bis(perchlorate)
;
_journal_coeditor_code           DN2176
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3029
_journal_page_last               o3029
_journal_paper_doi               10.1107/S1600536807024889
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H16 N4 2+, 2Cl O4 -'
_chemical_formula_moiety         'C10 H16 N4 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C10 H16 Cl2 N4 O8'
_chemical_formula_weight         391.17
_chemical_name_systematic
;
1,1'-(Butane-1,4-diyl)bis(imidazolium) bis(perchlorate)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.273(2)
_cell_angle_beta                 96.074(2)
_cell_angle_gamma                95.853(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5570(10)
_cell_length_b                   7.6280(14)
_cell_length_c                   9.6139(17)
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.70
_cell_volume                     400.94(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2949
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.8493
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.2168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                1396
_reflns_number_total             1475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2176.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_cell_volume        400.93(13)
_cod_database_code               2213754
_cod_database_fobs_code          2213754