17α-Estradiol.1/2 H2O: Super-Structural Ordering, Electronic Properties, Chemical Bonding, and Biological Activity in Comparison with Other Estrogens
Elizabeth A. Zhurova; Vladimir V. Zhurov; Deepak Chopra; Adam I. Stash; A. Alan Pinkerton; Journal of the American Chemical Society 131 (2009) 17260–17269; doi:10.1021/ja906057z

data_4105400
_publ_contact_author
;
A. Alan Pinkerton
;
_publ_contact_author_email       apinker@uoft02.utoledo.edu
_publ_contact_author_fax         1-419-530-4033
_publ_contact_author_phone       1-419-530-4580
_publ_section_title
;
 17\a-Estradiol.1/2 H2O: Super-Structural Ordering, Electronic Properties,
 Chemical Bonding, and Biological Activity in Comparison with Other
 Estrogens
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17260
_journal_page_last               17269
_journal_paper_doi               10.1021/ja906057z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C18 H25 O2.5'
_chemical_formula_weight         281.38
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           'Volkov et al, (2006)'
_cell_angle_alpha                90
_cell_angle_beta                 123.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.935(4)
_cell_length_b                   7.0470(14)
_cell_length_c                   13.304(3)
_cell_measurement_reflns_used    77491
_cell_measurement_temperature    20.0(1)
_cell_measurement_theta_max      70.10
_cell_measurement_theta_min      1.85
_cell_volume                     1473.1(7)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       CrystalClear,(2005)
_computing_data_reduction        'Zhurov et al,(2005)'
_computing_molecular_graphics    'Stash & Tsirelson, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'Sheldrick (2000)'
_diffrn_measured_fraction_theta_full 0.016
_diffrn_measurement_device       'Rigaku R-Axis Rapid'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            77491
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         70.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_ref   1.0302
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15076
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.004 P)^2^ + 0.004 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0100
_reflns_number_gt                15076
_reflns_number_total             17823
_reflns_threshold_expression     I>3\s
_cod_data_source_file            ja906057z_si_001.cif
_cod_data_source_block           AEST
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4105400