<i>o</i>-Anisidinium Dihydrogenmonophosphate
Ould Abdellahi, M.; Jouini, T.; Acta Crystallographica Section C 51 (1995) 922–923; doi:10.1107/S0108270194010668

data_2003440
_publ_section_title
;
 <i>o</i>-Anisidinium Dihydrogenmonophosphate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              922
_journal_page_last               923
_journal_paper_doi               10.1107/S0108270194010668
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H10 N1 O1,H2 O4 P'
_chemical_formula_structural     (1-2,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
;
 o-Anisidinium Dihydrogenomonophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                109.694(10)
_cell_angle_beta                 103.062(10)
_cell_angle_gamma                90.688(10)
_cell_formula_units_Z            2
_cell_length_a                   5.6560(10)
_cell_length_b                   9.0660(10)
_cell_length_c                   10.4200(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     487.77(12)
_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     0.71200
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1819
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.021
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.253
_refine_ls_goodness_of_fit_obs   0.239
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.253
_refine_ls_restrained_S_obs      0.239
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_obs          0.0408
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s~2~(F~o~^2^) + (0.4751P)^2^ + 7.8262P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1644
_refine_ls_wR_factor_obs         0.1449
_reflns_number_observed          1501
_reflns_number_total             1715
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1096.cif
_cod_data_source_block           ABD1
_cod_original_cell_volume        487.77(11)
_cod_original_formula_sum        'C7 H12 N1 O5 P1'
_cod_database_code               2003440