Hydrogen bonding and π–π stacking in methylaminium 4',7-dihydroxyisoflavone-3'-sulfonate dihydrate and hexaaquairon(II) bis(4',7-diethoxyisoflavone-3'-sulfonate) tetrahydrate
Zun-Ting Zhang; Xin-Li Cheng; Yun He; Acta Crystallographica Section C 62 (2006) m484–m487; doi:10.1107/S0108270106007463

data_2015605
_publ_section_title
;
 Hydrogen bonding and \p--\p stacking in methylaminium
 4',7-dihydroxyisoflavone-3'-sulfonate dihydrate and hexaaquairon(II)
 bis(4',7-diethoxyisoflavone-3'-sulfonate) tetrahydrate
;
_journal_coeditor_code           GG3002
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m484
_journal_page_last               m487
_journal_paper_doi               10.1107/S0108270106007463
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (H2 O)6] (C19 H17 O7 S)2 , 4H2 O'
_chemical_formula_moiety         'Fe H12 O6 2+ , 2C19 H17 O7 S - , 4H2 O'
_chemical_formula_sum            'C38 H54 Fe O24 S2'
_chemical_formula_weight         1014.78
_chemical_name_systematic
;
hexaaquairon(II) bis(4',7-diethoxyisoflavone-3'-sulfonate)
tetrahydrate
;
_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
_cell_angle_alpha                88.888(4)
_cell_angle_beta                 84.952(4)
_cell_angle_gamma                74.255(4)
_cell_formula_units_Z            1
_cell_length_a                   8.827(3)
_cell_length_b                   10.422(3)
_cell_length_c                   12.803(4)
_cell_measurement_reflns_used    1771
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.247
_cell_measurement_theta_min      2.578
_cell_volume                     1129.2(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_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 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5966
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0465
_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^)+(0.058P)^2^+0.3331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                2698
_reflns_number_total             3935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3002.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015605