2,4-Dimethylanilinium dihydrogenphosphate
Fábry, Jan; Krupková, Radmila; Vaněk, Přemysl; Acta Crystallographica Section E 57 (2001) o1058–o1060; doi:10.1107/S1600536801016191

data_2200689
_publ_section_title
;
 2,4-Dimethylanilinium dihydrogenphosphate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1058
_journal_page_last               o1060
_journal_paper_doi               10.1107/S1600536801016191
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C8 H9 N1 H3) (H2 P O4)'
_chemical_formula_moiety         'C8 H12 N, H2 O4 P'
_chemical_formula_structural     '(C8 H9 N1 H3)+ (H2 P O4)-'
_chemical_formula_sum            'C8 H14 N O4 P'
_chemical_formula_weight         219.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.009(3)
_cell_length_b                   4.6880(10)
_cell_length_c                   17.607(4)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      6.05
_cell_volume                     1043.7(4)
_computing_cell_refinement       KM4B8
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  JANA2000
_computing_structure_solution    JANA2000
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'KUMA4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .710688
_diffrn_reflns_av_R_equivalents  .0548
_diffrn_reflns_av_sigmaI/netI    .0555
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3969
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .2531
_exptl_absorpt_correction_T_max  .967
_exptl_absorpt_correction_T_min  .942
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          .238
_exptl_crystal_size_mid          .187
_exptl_crystal_size_min          .138
_refine_diff_density_max         .57
_refine_diff_density_min         -.92
_refine_ls_extinction_coef       .00063(3)
_refine_ls_extinction_method     'Becker & Coppens (1974) type 2'
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          .1004
_refine_ls_R_factor_gt           .0341
_refine_ls_shift/su_max          .0001
_refine_ls_shift/su_mean         .0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0406
_reflns_number_gt                1258
_reflns_number_observed          1258
_reflns_number_total             2050
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na6095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H14 N1 O4 P1'
_cod_database_code               2200689
_cod_database_fobs_code          2200689