Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example
Görbitz, Carl Henrik; Hersleth, Hans-Petter; Acta Crystallographica Section B 56 (2000) 1094–1102; doi:10.1107/S0108768100012805

data_2102211
_publ_section_title
;
 Selective solvent inclusion as a tool for mapping molecular properties
 in crystal structures: a diethylstilbestrol example
;
_journal_coeditor_code           OS0062
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1094
_journal_page_last               1102
_journal_paper_doi               10.1107/S0108768100012805
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C18 H20 O2,C2 H6 O,2(H2 O)'
_chemical_formula_sum            'C20 H30 O5'
_chemical_formula_weight         350.44
_chemical_name_systematic
; 
 diethylstilbestrol etanol solvate dihydrate (1/1/2) 
;
_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                93.797(2)
_cell_angle_beta                 100.629(2)
_cell_angle_gamma                98.866(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7092(4)
_cell_length_b                   8.9320(5)
_cell_length_c                   15.3466(8)
_cell_measurement_reflns_used    6108
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38.0
_cell_measurement_theta_min      2.6
_cell_volume                     1021.32(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \w rotation'
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15807
_diffrn_reflns_theta_full        38.03
_diffrn_reflns_theta_max         38.03
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          1.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         9755
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          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^)+(0.0827P)^2^+0.1207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                7414
_reflns_number_total             9755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os0062.cif
_cod_data_source_block           detw
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102211