Crystal structure of 7-phenyl-1,4-diazepin-5-one monohydrate, C~11~H~12~N~2~O · H~2~O
Chemmache, M.; Essassi, E.M.; Pierrot, M.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 101–102; doi:

data_8100853
_publ_section_title
;Crystal structure of 7-phenyl-1,4-diazepin-5-one monohydrate, C~11~H~12~N~2~O
 &#x00B7; H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               102
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C11 H14 N2 O2 '
_chemical_formula_structural     'C11 H12 N2 O . H2 O'
_chemical_formula_sum            'C11 H14 N2 O2'
_chemical_formula_weight         206.230
_chemical_name_systematic
;
7-phenyl-1,4-diazepin-5-one monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.175(3)
_cell_angle_beta                 88.517(5)
_cell_angle_gamma                66.283(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1014(4)
_cell_length_b                   8.6896(7)
_cell_length_c                   10.1265(8)
_cell_measurement_temperature    298
_cell_volume                     534.02(7)
_exptl_crystal_density_diffrn    1.283
_cod_depositor_comments
;
 Value 'Uij' under the tag '_atom_site_adp_type' was changed into
 the value 'Uani', which by the meaning stands for anisotropic Uij.

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:
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C11 H14 N2 O2 '
_cod_database_code               8100853