Crystal structure of methylammonium 4',7-dimethoxy-isoflavone-3'-sulfonate monohydrate, (CH~3~NH~3~)(C~17~H~13~O~4~SO~3~) · H~2~O
He, Y.; Cheng, X.-L.; Chang, Y.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 105–106; doi:

data_8101942
_publ_section_title
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Crystal structure of methylammonium 4',7-dimethoxy-isoflavone-3'-sulfonate 
monohydrate, (CH~3~NH~3~)(C~17~H~13~O~4~SO~3~) &#x00B7; H~2~O
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              105
_journal_page_last               106
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C17 H13 O7 S, C H6 N, H2 O'
_chemical_formula_structural     '(CH3NH3)(C17H13O7S) &#x00B7; H2O'
_chemical_formula_sum            'C18 H21 N O8 S'
_chemical_formula_weight         411.42
_chemical_name_systematic
;
methylammonium 4',7-dimethoxyisoflavone-3'-sulfonate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.257(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.069(5)
_cell_length_b                   11.494(3)
_cell_length_c                   7.9961(18)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.522
_cell_measurement_theta_min      2.635
_cell_volume                     1920.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9851
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.9058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0072(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0514P)^2^+0.7577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                2252
_reflns_number_total             3385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1738.cff
_cod_data_source_block           050731d
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        1920.8(8)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101942