Crystal structure of heptaaqua-7-methoxy-4'-hydroxy-isoflavone-3'- sulfonato-strontium(II) 7-methoxy-4'-hydroxyisoflavone-3'-sulfonate hexahydrate, [Sr(H~2~O)~7~(C~16~H~11~O~4~SO~3~)][C~16~H~11~O~4~SO~3~] · 6H~2~O
X.-B. Wang; Z.-T. Zhang; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 223–225; doi:

data_8101749
_publ_section_title
;
Crystal structure of heptaaqua-7-methoxy-4'-hydroxy-isoflavone-3'-
sulfonato-strontium(II) 7-methoxy-4'-hydroxyisoflavone-3'-sulfonate 
hexahydrate, [Sr(H~2~O)~7~(C~16~H~11~O~4~SO~3~)][C~16~H~11~O~4~SO~3~] 
&#x00B7; 6H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              223
_journal_page_last               225
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C16 H25 O14 S Sr, C16 H11 O7 S, 6(H2 O) '
_chemical_formula_sum            'C32 H48 O27 S2 Sr'
_chemical_formula_weight         1016.46
_chemical_name_systematic
; 
 heptaaqua-7-methoxy-4'-hydroxyisoflavone-3'-sulfonato-strontium(II)
 7-methoxy-4'-hydroxyisoflavone-3'-sulfonate hexahydrate
;
_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           SHELXL-97
_cell_angle_alpha                92.442(13)
_cell_angle_beta                 95.633(14)
_cell_angle_gamma                111.052(12)
_cell_formula_units_Z            2
_cell_length_a                   10.220(8)
_cell_length_b                   13.827(11)
_cell_length_c                   16.361(13)
_cell_measurement_reflns_used    2163
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.355
_cell_volume                     2140(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       phi/omega
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.1409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11411
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                3565
_reflns_number_total             7459
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1490.cff
_cod_data_source_block           040112a
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101749