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#$Date: 2024-01-03 17:11:50 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/94/1549468.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_1549468
loop_
_publ_author_name
'Birger Dittrich'
'Justin Bergmann'
'Peter Roloff'
'Guido J. Reiss'
_publ_section_title
;
 New Polymorphs of the Phase-Change Material Sodium Acetate
;
_journal_name_full               Crystals
_journal_page_first              213
_journal_paper_doi               10.3390/cryst8050213
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C2 H3 Na O2'
_chemical_formula_sum            'C2 H3 Na O2'
_chemical_formula_weight         82.03
_chemical_name_common            'Sodium Acetate'
_chemical_name_systematic        'Sodium Acetate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '14-Mar-03 T13:40:03-00:00'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.156(3)
_cell_length_b                   4.156
_cell_length_c                   10.053(7)
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.9498
_cell_measurement_theta_min      4.0540
_cell_volume                     173.64(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2014)'
_computing_data_collection       'APEX2 v2014.11-0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2014)'
_computing_molecular_graphics    'Hübschle, (2011)'
_computing_publication_material  'enCIFer 1.5.1, CCDC, 2012'
_computing_structure_refinement  'XDLSM, Volkov et al, (2006)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Huber Type 512 four circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.710
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'Incoatec 3.0 microsource'
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.6507
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2016/2, multi-scan. (G. M. Sheldrick, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             84.0
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.7752
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s²(Fo²) + (0.03 P)² + 0.05 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo² + 0.6667 Fc²)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.078
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                307
_reflns_number_total             342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            NaAc_tetra.cif
_cod_data_source_block           tetra
_cod_database_code               1549468
_shelx_space_group_comment
;
The symmetry employed for this shelxl 
refinement is uniquely defined by the 
following loop, which should always be 
used as a source of symmetry 
information in preference to the above 
space-group names. They are only intended 
as comments. 
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-x, y+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'x, -y-1/2, z'
'y, x, z'
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
NA(1) O(3) Z NA(1) C(1) Y
O(3) C(1) X O(3) C(2) Y
C(1) O(3) X C(1) DUM1 Y
C(2) C(1) Z C(2) H(2B) X
H(2A) C(2) Z H(2A) H(2B) Y
H(2B) C(2) Z H(2B) H(2A) Y
H(2C) C(2) Z H(2C) H(2A) Y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Na(1) Na -0.25 -0.25 0.41643(6) 0.01 Uani 1 2
O(3) O 0.25 -0.0174(2) 0.35749(10) 0.013 Uani 0.5 8
C(1) C 0.25 0.25 0.29861(14) 0.01 Uani 1 2
C(2) C 0.25 0.25 0.14752(17) 0.026 Uani 1 2
H(2A) H 0.027649 0.143832 0.11148(17) 0.0396(11) Uiso 0.125 16
H(2B) H 0.45312 0.110523 0.11148(17) 0.0396(11) Uiso 0.125 16
H(2C) H 0.269231 0.495645 0.11147(17) 0.07(2) Uiso 0.125 16
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(1) NA(1) NA(1) 75.739(15) 5_446 1_555 5_546 yes
NA(1) NA(1) NA(1) 120.48(3) 5_546 1_555 5_456 yes
NA(1) O(3) NA(1) 122.77(4) 1_555 1_555 1_655 yes
NA(1) O(3) C(1) 118.56(2) 1_555 1_555 1_555 yes
O(3) C(1) O(3) 123.93(14) 1_555 1_555 3_555 yes
O(3) C(1) C(2) 118.04(7) 3_555 1_555 1_555 yes
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(1) NA(1) 3.3854(6) 1_555 5_446 yes
O(3) C(1) 1.2593(11) 1_555 1_555 yes
C(1) C(2) 1.519(2) 1_555 1_555 yes
C(2) H(2A) 1.0863 1_555 1_555 yes
C(2) H(2B) 1.0863 1_555 1_555 yes
C(2) H(2C) 1.0863 1_555 1_555 yes
