Hexaaqua(5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonato)calcium(II) 5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonate trihydrate
Liu, Bin; Yang, Bo-Lun; Acta Crystallographica Section E 64 (2008) m1569–m1570; doi:10.1107/S1600536808037586

data_2220279
_publ_section_title
;Hexaaqua(5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonato)calcium(II)
 5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonate trihydrate
;
_journal_coeditor_code           LX2072
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1569
_journal_page_last               m1570
_journal_paper_doi               10.1107/S1600536808037586
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ca (C15 H9 O7 S) (H2 O)6] (C15 H9 O7 S) , 3H2 O'
_chemical_formula_moiety         'C15 H21 Ca O13 S + , C15 H9 O7 S - , 3H2 O'
_chemical_formula_sum            'C30 H36 Ca O23 S2'
_chemical_formula_weight         868.79
_chemical_name_systematic
;Hexaaqua(5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonato)calcium(II)
5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonate
 trihydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.136(2)
_cell_angle_beta                 102.167(3)
_cell_angle_gamma                107.423(2)
_cell_formula_units_Z            2
_cell_length_a                   11.360(2)
_cell_length_b                   12.3900(10)
_cell_length_c                   13.975(2)
_cell_measurement_reflns_used    2128
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.49
_cell_volume                     1809.9(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9179
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.8740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0956P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                4416
_reflns_number_total             6299
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2072.cif
_cod_data_source_block           I
_cod_database_code               2220279
_cod_database_fobs_code          2220279