Sodium 2-oxo-3-semicarbazono-2,3-dihydro-1<i>H</i>-indole-5-sulfonate dihydrate
Pelosi, G.; Belicchi Ferrari, M.; Rodríguez-Argüelles, M. C.; Mosquera-Vázquez, S.; Sanmartín, J.; Acta Crystallographica Section C 62 (2006) m241–m242; doi:10.1107/S0108270106011590

data_2015375
_publ_section_title
;
 Sodium 2-oxo-3-semicarbazono-2,3-dihydro-1<i>H</i>-indole-5-sulfonate
 dihydrate
;
_journal_coeditor_code           HJ3004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m241
_journal_page_last               m242
_journal_paper_doi               10.1107/S0108270106011590
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na + , C9 H7 N4 O5 S - , 2H2 O'
_chemical_formula_moiety         'Na + , C9 H7 N4 O5 S - , 2H2 O'
_chemical_formula_sum            'C9 H11 N4 Na O7 S'
_chemical_formula_weight         342.27
_chemical_name_common            'sodium isatin-3-semicarbazone-5-sulfonate'
_chemical_name_systematic
;
Sodium 2-oxo-3-semicarbazono-2,3-dihydro-1H-indole-5-sulfonate dihydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.379(3)
_cell_length_b                   17.139(4)
_cell_length_c                   10.788(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     1314.1(7)
_computing_cell_refinement       'Please give missing details'
_computing_data_collection
'Software title? (Belletti <i>et al.</i>,  1988)'
_computing_data_reduction        'Please give missing details'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON( Spek, 2003)'
_computing_publication_material  'Please give missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.1704
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4008
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                1535
_reflns_number_total             3838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C9 H11 N4 Na1 O7 S'
_cod_database_code               2015375