New Polymorphs of the Phase-Change Material Sodium Acetate
Birger Dittrich; Justin Bergmann; Peter Roloff; Guido J. Reiss; Crystals 8 (2018) 213–; doi:10.3390/cryst8050213

data_1549468
_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    'H\"ubschle, (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       '\w and \f 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/[s^2^(Fo^2^) + (0.03 P)^2^ + 0.05 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           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 > 2\s(I)'
_cod_data_source_file            NaAc_tetra.cif
_cod_data_source_block           tetra
_cod_database_code               1549468
_shelx_res_checksum              29473
_shelx_hkl_checksum              37595
_shelxl_version_number           2014/6
_xd_hkl_file
;
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   1   4  12 1 0.41474 0.88435  1.0000
   2   4  12 1 13.1657 1.20521  1.0000
   3   4  12 1 -2.1360 1.39167  1.0000
   0   5  12 1 4.06852 2.12235  1.0000
   1   5  12 1 9.22290 1.66837  1.0000
   0   0  13 1 66.5046 2.84470  1.0000
   0   1  13 1 250.653 2.60500  1.0000
   1   1  13 1 0.55433 0.66533  1.0000
   0   2  13 1 -0.7602 0.69428  1.0000
   1   2  13 1 39.0171 0.97695  1.0000
   2   2  13 1 21.5886 1.44111  1.0000
   0   3  13 1 189.389 3.22566  1.0000
   1   3  13 1 0.31114 0.71525  1.0000
   2   3  13 1 32.8970 1.29523  1.0000
   3   3  13 1 6.37747 1.71890  1.0000
   0   4  13 1 21.2095 1.83650  1.0000
   1   4  13 1 104.596 2.51283  1.0000
   2   4  13 1 -1.8053 1.26113  1.0000
   0   0  14 1 454.567 7.65775  1.0000
   0   1  14 1 240.082 2.83614  1.0000
   1   1  14 1 98.0917 2.11009  1.0000
   0   2  14 1 101.722 2.18586  1.0000
   1   2  14 1 180.397 1.96325  1.0000
   2   2  14 1 0.86847 1.10601  1.0000
   0   3  14 1 137.735 2.97016  1.0000
   1   3  14 1 85.7562 1.84250  1.0000
   2   3  14 1 106.998 2.36236  1.0000
   3   3  14 1 71.4787 3.81113  1.0000
   0   4  14 1 189.388 4.66509  1.0000
   1   4  14 1 101.250 3.20095  1.0000
   2   4  14 1 21.8135 14.7744  1.0000
   0   0  15 1 92.3561 4.11952  1.0000
   0   1  15 1 -1.2407 0.85843  1.0000
   1   1  15 1 11.4794 1.19614  1.0000
   0   2  15 1 12.3750 1.21155  1.0000
   1   2  15 1 35.4959 1.21409  1.0000
   2   2  15 1 1.42041 1.35452  1.0000
   0   3  15 1 -5.2707 1.42136  1.0000
   1   3  15 1 15.4205 1.40132  1.0000
   2   3  15 1 13.7339 1.71468  1.0000
   0   0  16 1 49.9149 3.88952  1.0000
   0   1  16 1 1.24281 1.03474  1.0000
   1   1  16 1 23.1665 1.55443  1.0000
   0   2  16 1 23.8623 1.96368  1.0000
   1   2  16 1 53.0233 1.88892  1.0000
   2   2  16 1 13.0311 2.43697  1.0000
   0   3  16 1 -0.5654 3.00752  1.0000
   0   0  17 1 112.189 7.11596  1.0000
   0   1  17 1 0.77955 1.77508  1.0000
   1   1  17 1 18.1329 2.17108  1.0000

;