Crystal Structure of 17alpha-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory
James A. Kaduk; Amy M. Gindhart; Thomas N. Blanton; Crystals 7 (2017) 218–; doi:10.3390/cryst7070218

data_1546797
_publ_section_title
;
 Crystal Structure of 17alpha-Dihydroequilin, C18H22O2, from Synchrotron
 Powder Diffraction Data and Density Functional Theory
;
_journal_name_full               Crystals
_journal_page_first              218
_journal_paper_doi               10.3390/cryst7070218
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C9 H11 O'
_chemical_formula_weight         135.19
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   6.768729(13)
_cell_length_b                   8.968490(11)
_cell_length_c                   23.39031(5)
_cell_volume                     1419.915(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.413342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_number_of_points        49497
_pd_phase_name                   'from C:/zjak01/ICDD_pharma/0174a_2.cif'
_pd_proc_info_datetime           2017-03-27T12:41:52
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    122.914     2:    3.82805     3:   -15.8637    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  18 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    1.163 #2(GV)   =   -0.126 #3(GW)   =    0.063
 #4(GP)   =    0.000 #5(LX)   =    0.173 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0011 #11(H/L) =   0.0011 #12(eta) =   0.4575
 #13(S400 ) =  5.1E-03 #14(S040 ) =  1.1E-03 #15(S004 ) =  0.0E+00
 #16(S220 ) =  4.1E-03 #17(S202 ) =  7.7E-05 #18(S022 ) =  6.1E-05
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0732
_pd_proc_ls_prof_wR_expected     0.0618
_pd_proc_ls_prof_wR_factor       0.0902
_pd_proc_number_of_points        49497
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_restraints     63
_refine_ls_R_Fsqd_factor         0.13604
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.955
_reflns_d_resolution_low         11.695
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_total             1024
_cod_data_source_file            crystals-07-00218-s001.cif.txt
_cod_data_source_block           DIHYDROEQUILIN_H22_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (128 times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (86 times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1419.9150(30)
_cod_database_code               1546797
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000