Bis(dicyclohexylammonium 4-hydroxybenzoate)
Zain, Sharifuddin Md.; Ng, Seik Weng; Acta Crystallographica Section E Structure Reports Online 63 (2007) o3303–; doi:10.1107/S1600536807029856

data_2238963
_publ_section_title
;
 Bis(dicyclohexylammonium 4-hydroxybenzoate)
;
_journal_coeditor_code           TK2167
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              o3303
_journal_paper_doi               10.1107/S1600536807029856
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H24 N +, C7 H5 O3 -'
_chemical_formula_moiety         'C12 H24 N +, C7 H5 O3 -'
_chemical_formula_sum            'C19 H29 N O3'
_chemical_formula_weight         319.43
_chemical_name_systematic
;
dicyclohexylammonium 4-hydroxybenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 95.4310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4779(2)
_cell_length_b                   11.0650(3)
_cell_length_c                   17.5816(4)
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.6
_cell_measurement_theta_min      2.4
_cell_volume                     1835.56(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'X-SEED (Barbour, 2001) and OLEX (Dolomanov et al., 2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX2 area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32008
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.045
_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^)+(0.0739P)^2^+0.5355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                4227
_reflns_number_total             5346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2167sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238963
_cod_duplicate_entry 2214404