<i>m</i>-Carboxyphenylammonium nitrate
Benali-Cherif, Noureddine; Cherouana, Aouatef; Bendjeddou, Lamia; Merazig, Hocine; Bendheif, Leulmi; Bouchouit, Karim; Acta Crystallographica Section E 58 (2002) o156–o157; doi:10.1107/S1600536802000557

data_2200888
_publ_section_title
;
 <i>m</i>-Carboxyphenylammonium nitrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o156
_journal_page_last               o157
_journal_paper_doi               10.1107/S1600536802000557
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C7 H8 N O2 1+, N O3 1-'
_chemical_formula_moiety         'C7 H8 N O2 1+, N O3 1-'
_chemical_formula_sum            'C7 H8 N2 O5'
_chemical_formula_weight         200.15
_chemical_name_systematic
;
m-carboxy phenyl ammonium nitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00(5)
_cell_angle_beta                 108.06(4)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            8
_cell_length_a                   31.838(2)
_cell_length_b                   5.2080(10)
_cell_length_c                   11.117(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1752.5(7)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1989)'
_computing_data_reduction        'BEGIN_SDP (Frenz et al., 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX in MolEN (Fair, 1990)'
_computing_structure_refinement  'CAD-4 Operations Manual [Is this correct?]'
_computing_structure_solution    'MULTAN (Main et al., 1980)'
_diffrn_measurement_device_type  'MACH3 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_source         X-ray_tube
_diffrn_radiation_type           ' Mo K\a'
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2923
_diffrn_reflns_theta_max         29.98
_diffrn_standards_decay_%        -4.2
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .137
_refine_diff_density_min         -.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .040
_refine_ls_shift/esd_max         .006
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .057
_refine_ls_wR_factor_ref         .057
_reflns_number_gt                1654
_reflns_number_total             2551
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cv6075.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 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        1752.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H8 N2 O5 '
_cod_database_code               2200888
_cod_database_fobs_code          2200888