(<i>S</i>)-(+)-2-[2-(Biphenyl-2-yl)-1-methylethyl]-4,5-dihydro-1<i>H</i>-imidazolium hydrogen oxalate
Giannella, Mario; Gentili, Francesco; Bruni, Bruno; Messori, Luigi; Di Vaira, Massimo; Acta Crystallographica Section E 61 (2005) o2376–o2378; doi:10.1107/S1600536805020398

data_2206527
_publ_section_title
;(<i>S</i>)-(+)-2-[2-(Biphenyl-2-yl)-1-methylethyl]-4,5-dihydro-1<i>H</i>-imidazolium
 hydrogen oxalate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2376
_journal_page_last               o2378
_journal_paper_doi               10.1107/S1600536805020398
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H21 N2 + , C2 H O4 -'
_chemical_formula_moiety         'C18 H21 N2 + , C2 H O4 -'
_chemical_formula_sum            'C20 H22 N2 O4'
_chemical_formula_weight         354.40
_chemical_name_systematic
;
(S)-(+)-2-(2-biphenyl-2-yl-1-methylethyl)-4,5-dihydro-1H-imidazolium
hydrogen oxalate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.697(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4761(6)
_cell_length_b                   10.0886(6)
_cell_length_c                   10.5018(6)
_cell_measurement_reflns_used    4415
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      6.0
_cell_volume                     932.85(10)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2001)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Excalibur PX Ultra CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10735
_diffrn_reflns_theta_full        60.54
_diffrn_reflns_theta_max         60.54
_diffrn_reflns_theta_min         5.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.155
_refine_ls_abs_structure_details
'Flack & Bernardinelli (1999), with 1282 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       0.0163(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         2761
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0587P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2497
_reflns_number_total             2761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6096.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206527
_cod_database_fobs_code          2206527