1,1'-Methylenebis(2,3-dimethylimidazolium) dipicrate acetonitrile solvate
Li, Jian; Acta Crystallographica Section E 63 (2007) o4470–o4470; doi:10.1107/S160053680705338X

data_2215768
_publ_section_title
;
 1,1'-Methylenebis(2,3-dimethylimidazolium) dipicrate acetonitrile
 solvate
;
_journal_coeditor_code           BH2132
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4470
_journal_page_last               o4470
_journal_paper_doi               10.1107/S160053680705338X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H18 N4 2+, 2C6 H2 N3 O7 -, C2 H3 N'
_chemical_formula_moiety         'C11 H18 N4 2+, 2(C6 H2 N3 O7 -), C2 H3 N'
_chemical_formula_sum            'C25 H25 N11 O14'
_chemical_formula_weight         703.56
_chemical_name_systematic
;
1,1'-Methylenebis(2,3-dimethylimidazolium) dipicrate acetonitrile solvate
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8715(9)
_cell_length_b                   19.892(3)
_cell_length_c                   22.594(3)
_cell_measurement_reflns_used    3413
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.24
_cell_volume                     3088.3(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24762
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+1.7443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                2528
_reflns_number_total             3115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2132.cif
_cod_data_source_block           I
_cod_original_cell_volume        3088.2(7)
_cod_database_code               2215768
_cod_database_fobs_code          2215768