Tetraethylammonium 2-[bis(4-hydroxyphenyl)methyl]benzoate
Li, Xiaofei; Tong, Yan; Quah, Ching Kheng; Acta Crystallographica Section E 67 (2011) o3148–; doi:10.1107/S1600536811045016

data_2232945
_publ_section_title
;
 Tetraethylammonium 2-[bis(4-hydroxyphenyl)methyl]benzoate
;
_journal_coeditor_code           SU2325
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3148
_journal_paper_doi               10.1107/S1600536811045016
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H20 N +, C20 H15 O4 -'
_chemical_formula_moiety         'C8 H20 N +, C20 H15 O4 -'
_chemical_formula_sum            'C28 H35 N O4'
_chemical_formula_weight         449.57
_chemical_name_systematic
;
Tetraethylammonium 2-[bis(4-hydroxyphenyl)methyl]benzoate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.390(3)
_cell_angle_beta                 78.711(3)
_cell_angle_gamma                63.463(3)
_cell_formula_units_Z            2
_cell_length_a                   9.559(2)
_cell_length_b                   10.406(2)
_cell_length_c                   14.087(3)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      1.47
_cell_volume                     1228.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEXII'
_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
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_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5826
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     298
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0673P)^2^+0.0071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                2847
_reflns_number_total             3869
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2325.cif
_cod_data_source_block           I
_cod_original_cell_volume        1228.7(4)
_cod_database_code               2232945
_cod_database_fobs_code          2232945