4,4'-Di-<i>tert</i>-butyl-2,2'-dipyridinium dichloride
Amarante, Tatiana R.; Gonçalves, Isabel S.; Almeida Paz, Filipe A.; Acta Crystallographica Section E 67 (2011) o1903–o1904; doi:10.1107/S1600536811025529

data_2231003
_publ_section_title
;
 4,4'-Di-<i>tert</i>-butyl-2,2'-dipyridinium dichloride
;
_journal_coeditor_code           BT5558
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1903
_journal_page_last               o1904
_journal_paper_doi               10.1107/S1600536811025529
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H26 N2 2+, 2Cl -'
_chemical_formula_moiety         'C18 H26 N2 2+, 2(Cl -)'
_chemical_formula_sum            'C18 H26 Cl2 N2'
_chemical_formula_weight         341.31
_chemical_name_systematic
;
4,4'-Di-<i>tert</i>-butyl-2,2'-dipyridinium dichloride
;
_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
_cell_angle_alpha                89.633(8)
_cell_angle_beta                 79.049(7)
_cell_angle_gamma                75.915(7)
_cell_formula_units_Z            1
_cell_length_a                   5.9017(8)
_cell_length_b                   6.1949(8)
_cell_length_c                   13.0758(17)
_cell_measurement_reflns_used    3784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      3.18
_cell_volume                     454.84(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14551
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1998)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             182
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0827
_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^)+(0.0000P)^2^+2.3813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                1654
_reflns_number_total             2054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5558.cif
_cod_data_source_block           I
_cod_original_cell_volume        454.84(10)
_cod_database_code               2231003
_cod_database_fobs_code          2231003