Crystal structure of 3,5-dimethyl-phenylammonium cyclohexaphosphate hexahydrate, (C~8~H~12~N)~6~(P~6~O~18~) · 6H~2~O
Khederi, Lamia; Marouani, Houda; Rzaigui, Mohamed; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 429–430; doi:

data_8101029
_publ_section_title
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Crystal structure of 3,5-dimethyl-phenylammonium cyclohexaphosphate 
hexahydrate, (C~8~H~12~N)~6~(P~6~O~18~) &#x00B7; 6H~2~O
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              429
_journal_page_last               430
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '(C8 H12 N)6 P6 O18 (H2 O)6'
_chemical_formula_structural     '(C8 H12 N)6 (P6 O18) . 6H2 O'
_chemical_formula_sum            'C48 H84 N6 O24 P6'
_chemical_formula_weight         1315.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.86(2)
_cell_angle_beta                 104.94(2)
_cell_angle_gamma                71.81(3)
_cell_formula_units_Z            1
_cell_length_a                   9.267(3)
_cell_length_b                   11.241(4)
_cell_length_c                   17.773(4)
_cell_measurement_temperature    296.2
_cell_volume                     1647.1(10)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.326
_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        'C48 H84 N6 O24 P6 '
_cod_database_code               8101029