Schroeter and Vossen's red salt revealed
Djaidi, Djamal; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; New Journal of Chemistry 26 (2002) 614–; doi:10.1039/b111448d

data_7050815
_publ_section_title
;
 Schroeter and Vossen's red salt revealed
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_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              614
_journal_paper_doi               10.1039/b111448d
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'Na 1+,C16 H15 O10 1-,2(C H4 O)'
_chemical_formula_sum            'C18 H23 Na O12'
_chemical_formula_weight         454.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                66.78(3)
_cell_angle_beta                 73.38(3)
_cell_angle_gamma                76.74(3)
_cell_formula_units_Z            2
_cell_length_a                   9.680(6)
_cell_length_b                   10.925(7)
_cell_length_c                   11.553(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      15
_cell_volume                     1066.4(12)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2762
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        36
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476.0
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.63
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1849
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                1849
_reflns_number_total             2601
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b111448d.txt
_cod_data_source_block           Na_C16H15O10_2(CH4O)__DRB234
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
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_cod_original_cell_volume        1066(1)
_cod_database_code               7050815