Crystal structure of 4-methylanilinium dihydrogenphosphate, (p-CH~3~C~6~H~4~NH~3~)(H~2~PO~4~)
Smirani, Wajda; Ben Slimane, Amel; Rzaigui, Mohamed; Zeitschrift für Kristallographie - New Crystal Structures 219 (2004) 189–190; doi:

data_8100069
_publ_section_title
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Crystal structure of 4-methylanilinium dihydrogenphosphate, 
(p-CH~3~C~6~H~4~NH~3~)(H~2~PO~4~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               190
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         '(C7 H10 N)+ [H2 O4 P]-'
_chemical_formula_sum            'C7 H12 N O4 P'
_chemical_formula_weight         205.15
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.790(3)
_cell_length_b                   24.645(4)
_cell_length_c                   9.867(2)
_cell_measurement_temperature    296
_cell_volume                     1894(1)
_diffrn_ambient_temperature      296
_diffrn_orient_matrix_UB_11      0.05544
_diffrn_orient_matrix_UB_12      0.01439
_diffrn_orient_matrix_UB_13      -0.08404
_diffrn_orient_matrix_UB_21      0.01292
_diffrn_orient_matrix_UB_22      -0.03785
_diffrn_orient_matrix_UB_23      -0.03509
_diffrn_orient_matrix_UB_31      -0.11506
_diffrn_orient_matrix_UB_32      0.00268
_diffrn_orient_matrix_UB_33      -0.04447
_exptl_crystal_density_diffrn    1.439
_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_A' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
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_cod_original_formula_sum        'C7 H12 N O4 P '
_cod_database_code               8100069