#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004911
loop_
_publ_author_name
'Walker, Martin'
'Morrison, Carole A.'
'Allan, David R.'
'Pulham, Colin R.'
'Marshall, William G.'
_publ_section_title
;
 A new high pressure phase of sodium formate dihydrate; an experimental
 and computational study.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2014
_journal_page_last               2019
_journal_paper_doi               10.1039/b613444k
_journal_year                    2007
_chemical_formula_sum            'C D5 Na O4'
_chemical_formula_weight         109.07
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.806(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.6914(9)
_cell_length_b                   3.51868(27)
_cell_length_c                   8.1102(9)
_cell_volume                     203.79(4)
_computing_structure_refinement  GSAS
_pd_block_id
2006-09-05T14:11|PRL48258_63_11TNS_PA_phase1|Bill_Marshall||
_pd_phase_name                   'Sodium formate dihydrate (P21)'
_refine_ls_goodness_of_fit_all   1.10
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_restraints     7
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            b613444k.txt
_cod_data_source_block           pd1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (77
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        203.786(23)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7004911
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Na Na 0.185(4) 0.296 0.6572(32) 1.0 Uani 0.00821 2
C C1 0.0931(17) 0.288(10) 0.2259(15) 1.0 Uani 0.00127 2
D D1 0.0248(28) 0.446(10) 0.1018(21) 1.0 Uani 0.03565 2
O O1 0.0168(20) 0.327(11) 0.3370(19) 1.0 Uani 0.01527 2
O O2 0.2457(20) 0.134(9) 0.2454(25) 1.0 Uani 0.01527 2
O O3 0.3522(27) 0.347(10) 0.9618(26) 1.0 Uani 0.0341 2
D D31 0.4217(31) 0.576(10) 0.0003(26) 1.0 Uani 0.04842 2
D D32 0.3033(29) 0.260(11) 0.0473(26) 1.0 Uani 0.04842 2
O O4 0.3618(27) 0.784(11) 0.5892(25) 1.0 Uani 0.0341 2
D D41 0.4945(26) 0.768(11) 0.6381(25) 1.0 Uani 0.04842 2
D D42 0.3414(29) 0.908(9) 0.4797(26) 1.0 Uani 0.04842 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
Na 2.0
C 2.0
D 10.0
O 8.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na Na Na 180.0 1_545 . 1_565 n
Na Na Na 59.9(4) 1_545 . 2_546 n
Na Na Na 120.1(4) 1_545 . 2_556 n
Na Na O1 92.6(9) 1_545 . 1_555 n
Na Na O1 43.6(8) 1_545 . 2_546 n
Na Na O1 140.0(7) 1_545 . 2_556 n
Na Na O3 94.4(9) 1_545 . 1_555 n
Na Na O4 42.4(8) 1_545 . 1_545 n
Na Na O4 136.2(8) 1_545 . 1_555 n
Na Na D42 58.1(7) 1_545 . 1_545 n
Na Na Na 120.1(4) 1_565 . 2_546 n
Na Na Na 59.9(4) 1_565 . 2_556 n
Na Na O1 87.4(9) 1_565 . 1_555 n
Na Na O1 136.4(8) 1_565 . 2_546 n
Na Na O1 40.0(7) 1_565 . 2_556 n
Na Na O3 85.6(9) 1_565 . 1_555 n
Na Na O4 137.6(8) 1_565 . 1_545 n
Na Na O4 43.8(8) 1_565 . 1_555 n
Na Na D42 121.9(7) 1_565 . 1_545 n
Na Na Na 60.2(9) 2_546 . 2_556 n
Na Na O1 44.1(10) 2_546 . 1_555 n
Na Na O1 43.7(5) 2_546 . 2_546 n
Na Na O1 92.8(11) 2_546 . 2_556 n
Na Na O3 142.1(11) 2_546 . 1_555 n
Na Na O4 80.5(8) 2_546 . 1_545 n
Na Na O4 124.9(12) 2_546 . 1_555 n
Na Na D42 75.5(8) 2_546 . 1_545 n
Na Na O1 40.2(8) 2_556 . 1_555 n
Na Na O1 90.2(11) 2_556 . 2_546 n
Na Na O1 44.0(4) 2_556 . 2_556 n
Na Na O3 135.3(10) 2_556 . 1_555 n
Na Na O4 125.1(11) 2_556 . 1_545 n
Na Na O4 81.3(7) 2_556 . 1_555 n
Na Na D42 106.2(10) 2_556 . 1_545 n
O1 Na O1 87.6(11) 1_555 . 2_546 n
O1 Na O1 84.1(9) 1_555 . 2_556 n
O1 Na O3 172.8(16) 1_555 . 1_555 n
O1 Na O4 84.9(10) 1_555 . 1_545 n
O1 Na O4 81.0(9) 1_555 . 1_555 n
O1 Na D42 66.6(8) 1_555 . 1_545 n
O1 Na O1 96.4(9) 2_546 . 2_556 n
O1 Na O3 98.4(11) 2_546 . 1_555 n
O1 Na O4 84.9(13) 2_546 . 1_545 n
O1 Na O4 168.6(13) 2_546 . 1_555 n
O1 Na D42 95.2(12) 2_546 . 1_545 n
O1 Na O3 91.4(10) 2_556 . 1_555 n
O1 Na O4 168.9(12) 2_556 . 1_545 n
O1 Na O4 82.8(11) 2_556 . 1_555 n
O1 Na D42 147.8(11) 2_556 . 1_545 n
O3 Na O4 99.3(12) 1_555 . 1_545 n
O3 Na O4 93.0(12) 1_555 . 1_555 n
O3 Na D42 116.3(13) 1_555 . 1_545 n
O4 Na O4 93.8(10) 1_545 . 1_555 n
O4 Na D42 21.54(28) 1_545 . 1_545 n
O4 Na D42 80.1(10) 1_555 . 1_545 n
D1 C1 O1 114.3(16) 1_555 . 1_555 n
D1 C1 O2 116.3(17) 1_555 . 1_555 n
O1 C1 O2 128.8(16) 1_555 . 1_555 n
Na O1 Na 92.0(12) 1_555 . 2_546 n
Na O1 Na 96.1(10) 1_555 . 2_556 n
Na O1 C1 123.9(12) 1_555 . 1_555 n
Na O1 Na 96.4(9) 2_546 . 2_556 n
Na O1 C1 113.6(15) 2_546 . 1_555 n
Na O1 C1 126.8(16) 2_556 . 1_555 n
Na O3 D31 115.8(21) 1_555 . 1_556 n
Na O3 D32 122.3(19) 1_555 . 1_556 n
D31 O3 D32 110.9(25) 1_556 . 1_556 n
Na O4 Na 93.8(10) 1_555 . 1_565 n
Na O4 D41 118.7(20) 1_555 . 1_555 n
Na O4 D42 129.7(23) 1_555 . 1_555 n
Na O4 D41 123.5(26) 1_565 . 1_555 n
Na O4 D42 87.7(17) 1_565 . 1_555 n
D41 O4 D42 101.3(28) 1_555 . 1_555 n
O4 D41 D42 39.3(14) 1_555 . 1_555 n
Na D42 O4 70.7(17) 1_565 . 1_555 n
Na D42 D41 94.4(14) 1_565 . 1_555 n
O4 D42 D41 39.4(14) 1_555 . 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na Na 3.51868(27) . 1_545 n
Na Na 3.51868(27) . 1_565 n
Na Na 3.51(5) . 2_546 n
Na Na 3.51(5) . 2_556 n
Na C1 3.190(27) . 2_546 n
Na C1 3.158(28) . 2_556 n
Na O1 2.436(30) . 1_555 n
Na O1 2.277(31) . 2_546 n
Na O1 2.440(34) . 2_556 n
Na O3 2.330(34) . 1_555 n
Na D31 2.874(32) . 1_556 n
Na D32 2.952(33) . 1_556 n
Na O4 2.440(34) . 1_545 n
Na O4 2.380(34) . 1_555 n
Na D41 3.068(33) . 1_545 n
Na D41 2.955(32) . 1_555 n
Na D42 2.583(27) . 1_545 n
Na D42 3.074(32) . 1_555 n
C1 Na 3.158(28) . 2_546 n
C1 Na 3.190(27) . 2_556 n
C1 D1 1.098(7) . 1_555 n
C1 O1 1.253(7) . 1_555 n
C1 O2 1.248(7) . 1_555 n
D1 C1 1.098(7) . 1_555 n
D1 O1 1.976(18) . 1_555 n
D1 O2 1.995(19) . 1_555 n
O1 Na 2.436(30) . 1_555 n
O1 Na 2.440(34) . 2_546 n
O1 Na 2.277(31) . 2_556 n
O1 C1 1.253(7) . 1_555 n
O1 D1 1.976(18) . 1_555 n
O2 C1 1.248(7) . 1_555 n
O2 D1 1.995(19) . 1_555 n
O2 D32 1.873(23) . 1_555 n
O2 D41 1.926(22) . 2_646 n
O2 D42 1.934(26) . 1_545 n
O3 Na 2.330(34) . 1_555 n
O3 D31 0.951(7) . 1_556 n
O3 D31 1.907(25) . 2_646 n
O3 D32 0.954(7) . 1_556 n
D31 Na 2.874(32) . 1_554 n
D31 O3 0.951(7) . 1_554 n
D31 O3 1.907(25) . 2_656 n
D31 D32 1.570(24) . 1_555 n
D32 Na 2.952(33) . 1_554 n
D32 O2 1.873(23) . 1_555 n
D32 O3 0.954(7) . 1_554 n
D32 D31 1.570(24) . 1_555 n
O4 Na 2.380(34) . 1_555 n
O4 Na 2.440(34) . 1_565 n
O4 D41 0.949(7) . 1_555 n
O4 D42 0.949(7) . 1_555 n
D41 Na 2.955(32) . 1_555 n
D41 Na 3.068(33) . 1_565 n
D41 O2 1.926(22) . 2_656 n
D41 O4 0.949(7) . 1_555 n
D41 D42 1.468(29) . 1_555 n
D42 Na 3.074(32) . 1_555 n
D42 Na 2.583(27) . 1_565 n
D42 O2 1.934(26) . 1_565 n
D42 O4 0.949(7) . 1_555 n
D42 D41 1.468(29) . 1_555 n
loop_
_pd_block_diffractogram_id
2006-09-05T14:11|PRL48258_63_11TNS_PA_H_01|Bill_Marshall|PEARL-HiPr
