Phase Transformation between Anhydrate and Monohydrate of Sodium Dehydroacetate
Zhang, Xia; Yin, Qiuxiang; Du, Wei; Gong, Junbo; Bao, Ying; Zhang, Meijing; Hou, Baohong; Hao, Hongxun; Industrial & Engineering Chemistry Research 54 (2015) 3438–; doi:10.1021/ie504873p

data_1518933
_publ_section_title
;
 Phase Transformation between Anhydrate and Monohydrate of Sodium
 Dehydroacetate
;
_journal_issue                   13
_journal_name_full
'Industrial &amp; Engineering Chemistry Research'
_journal_page_first              3438
_journal_paper_doi               10.1021/ie504873p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C8 H7 Na O4'
_chemical_formula_weight         190.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.344(3)
_cell_length_b                   10.452(2)
_cell_length_c                   12.188(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1662.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13060
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9678
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.017(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.3301
_reflns_number_gt                1590
_reflns_number_total             3090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ie504873p_si_001.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 1518933--1518934.cif.'
_cod_original_cell_volume        1662.8(6)
_cod_database_code               1518933