Sodium Chloride Dihydrate Crystals: Morphology, Nucleation, Growth, and Inhibition
Bode, Arno A. C.; Pulles, Paul G. M.; Lutz, Martin; Poulisse, Ward J. M.; Jiang, Shanfeng; Meijer, Jan A. M.; van Enckevort, Willem J. P.; Vlieg, Elias; Crystal Growth & Design 15 (2015) 3166–; doi:10.1021/acs.cgd.5b00061

data_4513223
_publ_section_title
;
 Sodium Chloride Dihydrate Crystals: Morphology, Nucleation, Growth, and
 Inhibition
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3166
_journal_paper_doi               10.1021/acs.cgd.5b00061
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'Na Cl, 2(H2 O)'
_chemical_formula_sum            'Cl H4 Na O2'
_chemical_formula_weight         94.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.252(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.32184(7)
_cell_length_b                   10.11135(8)
_cell_length_c                   6.50351(4)
_cell_measurement_reflns_used    32725
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      2.01
_cell_volume                     379.031(6)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Eval15, Sadabs'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'initial coordinates from the literature (Klewe & Pedersen, 1974)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36989
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.060(3)
_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   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                3655
_reflns_number_total             3972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg5b00061_si_002.cif
_cod_data_source_block           m095a
_cod_depositor_comments          'Adding full bibliography for 4513223.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4513223