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_1549467
_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      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   difmap
_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 T19:02:38-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9482(7)
_cell_length_b                   10.0866(10)
_cell_length_c                   5.8984(6)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.7848
_cell_measurement_theta_min      4.0571
_cell_volume                     353.89(7)
_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 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  0.0558
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            52457
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.515
_diffrn_reflns_theta_min         2.027
_diffrn_source                   'Incoatec 3.0 microsource'
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.6499
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2016/2, multi-scan. (G. M. Sheldrick, 2016)
;
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       plate
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5854
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.029
_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^ + 0.08 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         0.081
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                704
_reflns_number_total             840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NaAc_pcca.cif
_cod_data_source_block           ortho
_cod_database_code               1549467
_xd_hkl_file
;
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;
_shelxl_version_number           2014/6
_shelx_res_checksum              67528
_shelx_hkl_checksum              13800