<i>N</i>,<i>N</i>-Dibutylanilinium hydrogen squarate
Janzen, Daron E.; Majerle, Rita S.; Novosad, Katie L.; IUCrData 2 (2017) x162065–; doi:10.1107/S2414314616020654

data_1545012
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dibutylanilinium hydrogen squarate
;
_journal_coeditor_code           SU4117
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x162065
_journal_paper_doi               10.1107/S2414314616020654
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C14 H24 N +, C4 H O4 -'
_chemical_formula_moiety         'C14 H24 N +, C4 H O4 -'
_chemical_formula_sum            'C18 H25 N O4'
_chemical_formula_weight         319.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.214(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3476(16)
_cell_length_b                   10.7877(17)
_cell_length_c                   16.922(3)
_cell_measurement_reflns_used    11464
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      3.14
_cell_volume                     1813.8(5)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14670
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.139
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.2934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                2316
_reflns_number_total             3196
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            su4117sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1813.9(5)
_cod_database_code               1545012
_cod_database_fobs_code          1545012
_shelx_hkl_checksum              6501
_shelx_res_checksum              28227
_shelxl_version_number           2.013