<i>p</i>-Carboxyphenylammonium dihydrogenmonophosphate monohydrate
Benali-Cherif, Nourredine; Abouimrane, Ali; Sbai, Kacem; Merazig, Hocine; Cherouana, Aouatef; Bendjeddou, Lamia; Acta Crystallographica Section E 58 (2002) o160–o161; doi:10.1107/S1600536802001022

data_2200889
_publ_section_title
;
 <i>p</i>-Carboxyphenylammonium dihydrogenmonophosphate monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o160
_journal_page_last               o161
_journal_paper_doi               10.1107/S1600536802001022
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C7 H8 N O2 1+, H2 P O4 1-, H2 O'
_chemical_formula_moiety         'C7 H8 N O2 1+, H2 P O4 1-, H2 O'
_chemical_formula_sum            'C7 H12 N O7 P'
_chemical_formula_weight         253.15
_chemical_name_systematic
;
p-Carboxyphenyl ammonium dihydrogenmonophosphate hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.49(4)
_cell_angle_beta                 90.17(5)
_cell_angle_gamma                92.76(4)
_cell_formula_units_Z            4.00
_cell_length_a                   8.517(2)
_cell_length_b                   8.902(4)
_cell_length_c                   14.513(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     1053.7(6)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1994)'
_computing_data_reduction        'OpenMoleN (Nonius, 1997)'
_computing_publication_material  OpenMoleN
_computing_structure_refinement  'OpenMoleN (Nonius, 1997)'
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_measurement_device_type  MACH3
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_source         X-ray_tube
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  .0148
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6146
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        -1,2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .237
_refine_diff_density_min         -.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .058
_refine_ls_wR_factor_ref         .058
_reflns_number_gt                3740
_reflns_number_total             6146
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cv6076.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_cell_volume        1053.6(5)
_cod_database_code               2200889