<i>m</i>-Anisidinium Dihydrogenmonophosphate
Ould Abdellahi, M.; Jouini, T.; Acta Crystallographica Section C 51 (1995) 924–926; doi:10.1107/S0108270194011558

data_2003441
_publ_section_title
;
 <i>m</i>-Anisidinium Dihydrogenmonophosphate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              924
_journal_page_last               926
_journal_paper_doi               10.1107/S0108270194011558
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H10 N O 1+, H2 P O4 1-'
_chemical_formula_structural     (1-3,CH~3~-O-C~6~H~4~-NH~3~)H~2~PO~4~
_chemical_formula_sum            'C7 H12 N O5 P'
_chemical_formula_weight         221.15
_chemical_name_systematic
;
 m-Anisidinium Dihydrogenomonophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 116.104(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            8
_cell_length_a                   16.095(1)
_cell_length_b                   8.490(1)
_cell_length_c                   16.9070(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     2074.6(3)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3770
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        1.78
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.282
_refine_ls_goodness_of_fit_obs   1.420
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.282
_refine_ls_restrained_S_obs      1.420
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_obs          0.0484
_refine_ls_shift/esd_max         0.068
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0151P)^2^ + 2.2384P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1064
_refine_ls_wR_factor_obs         0.1013
_reflns_number_observed          2772
_reflns_number_total             3640
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            du1098.cif
_cod_data_source_block           abd2
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003441