<i>tert</i>-Butylammonium hydrogen phenyl phosphate
Reinoso, Santiago; Vitoria, Pablo; Ugalde, Maria; Gutiérrez-Zorrilla, Juan M.; Luque, Antonio; Román, Pascual; Acta Crystallographica Section C 55 (1999) 683–685; doi:10.1107/S0108270198016734

data_2008360
_publ_section_title
;
 <i>tert</i>-Butylammonium hydrogen phenyl phosphate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              683
_journal_page_last               685
_journal_paper_doi               10.1107/S0108270198016734
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C4 H12 N +,C6 H6 P O4 -'
_chemical_formula_sum            'C10 H18 N O4 P'
_chemical_formula_weight         247.23
_chemical_name_systematic
;
t-butylammonium hydrogenphenylphosphate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 97.505(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.271(2)
_cell_length_b                   6.674(2)
_cell_length_c                   14.7900(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.28
_cell_measurement_theta_min      7.37
_cell_volume                     1298.7(4)
_computing_cell_refinement       'local programs'
_computing_data_collection
'CAD-4 Software (de Boer & Duisenberg, 1984; Enraf-Nonius, 1989)'
_computing_data_reduction        'XRAY76 (Stewart et al., 1976)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  XRAY76
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4392
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.21
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.11
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_mean        0.0006
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = k/[(a +bF~o~)^2^][c + d(sin\q)/\l] (PESOS; Martinez-Ripoll & Cano, 1975)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.053
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2795
_reflns_number_total             4093
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            gd1010.cif
_cod_data_source_block           phpo3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C10 H18 N1 O4 P1'
_cod_database_code               2008360