Tetrabutylammonium 2,6-dihydroxybenzoate 2,6-dihydroxybenzoic acid solvate
Almeida Paz, Filipe A.; Soares-Santos, Paula C. R.; Nogueira, Helena I. S.; Trindade, Tito; Klinowski, Jacek; Acta Crystallographica Section E 59 (2003) o506–o508; doi:10.1107/S1600536803004987

data_2201931
_publ_section_title
;
 Tetrabutylammonium 2,6-dihydroxybenzoate 2,6-dihydroxybenzoic acid
 solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o506
_journal_page_last               o508
_journal_paper_doi               10.1107/S1600536803004987
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H36 N1 1+, C7 H5 O4 1-, C7 H6 O4'
_chemical_formula_moiety         'C16 H36 N1 1+, C7 H5 O4 1-, C7 H6 O4'
_chemical_formula_sum            'C30 H47 N O8'
_chemical_formula_weight         549.69
_chemical_name_systematic
;
Tetrabutylammonium 2,6-dihydroxybenzoate 2,6-dihydroxybenzoic acid solvate
;
_space_group_IT_number           1
_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                86.201(6)
_cell_angle_beta                 84.847(7)
_cell_angle_gamma                89.898(7)
_cell_formula_units_Z            4
_cell_length_a                   13.9840(3)
_cell_length_b                   14.0507(2)
_cell_length_c                   15.4152(4)
_cell_measurement_reflns_used    16891
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.0
_cell_volume                     3009.96(12)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR92 (Altomare at al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26943
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1441
_refine_ls_number_reflns         17008
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.048P)^2^+0.3071P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                14232
_reflns_number_total             17008
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6172.cif
_cod_data_source_block           I
_cod_original_cell_volume        3009.96(11)
_cod_database_code               2201931
_cod_database_fobs_code          2201931