Disodium Fluorescein Octahydrate
Yamaguchi, K.; Tamura, Z.; Maeda, M.; Acta Crystallographica Section C 53 (1997) 284–285; doi:10.1107/S0108270196010487

data_2006012
_publ_section_title
;
 Disodium Fluorescein Octahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              284
_journal_page_last               285
_journal_paper_doi               10.1107/S0108270196010487
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '2Na 1+, C20 H10 O5 2-, 8H2 O1'
_chemical_formula_moiety         'Na2, C20 H10 O5, 8H2 O'
_chemical_formula_sum            'C20 H26 Na2 O13'
_chemical_formula_weight         520.40
_chemical_name_common            'fluorescein sodium'
_chemical_name_systematic
;
sodium 2-(3-oxo-sodioxy-3H-xanthen-9-yl)benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source
;
International Tables for Crystallography (1992, Vol. C,
Tables 4.2.6.8, 6.1.1.1 and 6.1.1.2)
;
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.875(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.636(2)
_cell_length_b                   12.597(2)
_cell_length_c                   13.794(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      21.9
_cell_volume                     2347.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3857
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         7.00
_diffrn_standards_decay_%        -12.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.114
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0637
_refine_ls_shift/esd_max         0.0756
_refine_ls_shift/esd_mean        0.0148
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00016F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0777
_reflns_number_observed          2720
_reflns_number_total             3685
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            oa1007.cif
_cod_data_source_block           fluor
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.00016F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.00016F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2347.0(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2006012