Dicyclohexylammonium 2-methoxybenzoate
Judaš, Nenad; Portada, Tomislav; Acta Crystallographica Section E 64 (2008) o774–o775; doi:10.1107/S1600536808007587

data_2218277
_publ_section_title
;
 Dicyclohexylammonium 2-methoxybenzoate
;
_journal_coeditor_code           WN2244
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o774
_journal_page_last               o775
_journal_paper_doi               10.1107/S1600536808007587
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H24 N +, C8 H7 O3 -'
_chemical_formula_moiety         'C12 H24 N +, C8 H7 O3 -'
_chemical_formula_sum            'C20 H31 N O3'
_chemical_formula_weight         333.46
_chemical_melting_point          416
_chemical_name_systematic
;
dicyclohexylamonium 2-methoxybenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.720(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2798(5)
_cell_length_b                   17.7978(9)
_cell_length_c                   12.1513(7)
_cell_measurement_pressure       101.0(10)
_cell_measurement_reflns_used    742
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      6.4
_cell_volume                     1941.04(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997);
Mercury (Macrae <i>et al.</i>,  2006);
RasTop (Valadon, 2000--2003);
POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19673
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.165
_refine_ls_extinction_coef       0.034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0745P)^2^+0.7850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                2750
_reflns_number_total             3789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wn2244.cif
_cod_data_source_block           I
_cod_original_cell_volume        1941.04(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218277
_cod_database_fobs_code          2218277