Sodium 4-Hydroxy-3-nitrobenzenesulfonate Trihydrate
Squattrito, P. J.; Acta Crystallographica Section C 51 (1995) 1282–1284; doi:10.1107/S0108270195000849

data_2003647
_publ_section_title
;
 Sodium 4-Hydroxy-3-nitrobenzenesulfonate Trihydrate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1282
_journal_page_last               1284
_journal_paper_doi               10.1107/S0108270195000849
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H4 N Na O6 S1, 3H2 O'
_chemical_formula_sum            'C6 H10 N Na O9 S'
_chemical_formula_weight         295.20
_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           'Cromer & Waber (1974) and Cromer (1974)'
_cell_angle_alpha                94.08(2)
_cell_angle_beta                 95.45(1)
_cell_angle_gamma                95.81(1)
_cell_formula_units_Z            2
_cell_length_a                   7.986(1)
_cell_length_b                   12.798(3)
_cell_length_c                   5.481(1)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     552.94(18)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2087
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.74
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1441
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          1441
_reflns_number_total             1934
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            cr1155.cif
_cod_data_source_block           cr1155a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        553.0(2)
_cod_database_code               2003647