The dipotassium salt of <i>p</i>-nitrocatechol sulfate
von Bülow, Rixa; Usón, Isabel; Acta Crystallographica Section C 56 (2000) 152–153; doi:10.1107/S0108270199013426

data_2010638
_publ_section_title
;
 The dipotassium salt of <i>p</i>-nitrocatechol sulfate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              152
_journal_page_last               153
_journal_paper_doi               10.1107/S0108270199013426
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'K2 (C6 H3 NO7 S) ,2H2 O'
_chemical_formula_moiety         'C6 H3 K2 N O7 S ,2H2 O'
_chemical_formula_sum            'C6 H7 K2 N O9 S'
_chemical_formula_weight         347.39
_chemical_name_common            'p-Nitrocatechol sulfate'
_chemical_name_systematic        ' 2-Hydroxy-5-nitrophenyl sulfate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.627(3)
_cell_angle_beta                 90.456(4)
_cell_angle_gamma                95.905(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9997(12)
_cell_length_b                   7.4134(14)
_cell_length_c                   12.348(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.87
_cell_volume                     613.37(19)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 19XX)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full .910
_diffrn_measured_fraction_theta_max .910
_diffrn_measurement_device_type
'Stoe-Siemens-Huber four circle diffractometer coupled to CCD area detector'
_diffrn_measurement_method       '\f and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0375
_diffrn_reflns_av_sigmaI/netI    .0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9928
_diffrn_reflns_theta_full        29.45
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    .984
_exptl_absorpt_correction_T_max  .8275
_exptl_absorpt_correction_T_min  .7568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .468
_refine_diff_density_min         -.447
_refine_ls_extinction_coef       .027(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          .0454
_refine_ls_R_factor_gt           .0351
_refine_ls_shift/su_max          .032
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.3697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0973
_reflns_number_gt                2457
_reflns_number_total             2993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1345.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010638
_cod_database_fobs_code          2010638