Crystal structure of hexaaquamagnesium bis(p-nitrophenolate) dihydrate, Mg(H~2~O)~6~(O~2~NC~6~H~4~O)~2~ · 2H~2~O
Muthuraman, Meiyappan; Bordet, Pierre; Le Fur, Yvette; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 527–528; doi:

data_8101576
_publ_section_title
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Crystal structure of hexaaquamagnesium bis(p-nitrophenolate) dihydrate, 
Mg(H~2~O)~6~(O~2~NC~6~H~4~O)~2~ &#x00B7; 2H~2~O
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              527
_journal_page_last               528
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'Mg(O2 N C6 H4 O)2  (O H2)8'
_chemical_formula_structural     '[Mg (O2 N C6 H4 O)2 (O H2)8]'
_chemical_formula_sum            'C12 H24 Mg N2 O14'
_chemical_formula_weight         444.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.682(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8330(10)
_cell_length_b                   6.6810(10)
_cell_length_c                   12.3960(10)
_cell_measurement_temperature    296.2
_cell_volume                     978.0(2)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.510
_refine_ls_R_factor_obs          0.0290
_refine_ls_wR_factor_obs         0.0440
_cod_depositor_comments
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 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_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C12 H24 N2 Mg O14 '
_cod_database_code               8101576