Potassium (4-methyl-2-oxo-2<i>H</i>-chromen-7-yloxy)sulfate
Sierosławski, Krzysztof; Ślepokura, Katarzyna; Lis, Tadeusz; Acta Crystallographica Section E 62 (2006) m560–m562; doi:10.1107/S1600536806005137

data_2208322
_publ_section_title
;
 Potassium (4-methyl-2-oxo-2<i>H</i>-chromen-7-yloxy)sulfate
;
_journal_coeditor_code           FL6218
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m560
_journal_page_last               m562
_journal_paper_doi               10.1107/S1600536806005137
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K +, C10 H7 O6 S -'
_chemical_formula_moiety         'K +, C10 H7 O6 S -'
_chemical_formula_sum            'C10 H7 K O6 S'
_chemical_formula_weight         294.32
_chemical_name_common
;
4-methyl-7-hydroxycoumarin sulfate potassium salt
;
_chemical_name_systematic
;
Potassium (4-methyl-2-oxo-2H-chromen-7-yloxy)sulfate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.230(3)
_cell_length_b                   6.945(2)
_cell_length_c                   21.808(9)
_cell_measurement_reflns_used    12730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      4.51
_cell_volume                     2155.2(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26394
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.5833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                1831
_reflns_number_total             1995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6218.cif
_cod_data_source_block           I
_cod_original_cell_volume        2155(2)
_cod_database_code               2208322
_cod_database_fobs_code          2208322