Estradiol methanol hemisolvate
Parrish, Damon A.; Pinkerton, A. Alan; Acta Crystallographica Section C 55 (1999) IUC9900100–; doi:10.1107/S0108270199098856

data_2008952
_publ_section_title
;
 Estradiol methanol hemisolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900100
_journal_paper_doi               10.1107/S0108270199098856
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C18 H24 O2, 0.5C H4 O'
_chemical_formula_moiety         'C18 H24 O2, 0.5C H4 O'
_chemical_formula_sum            'C18.5 H26 O2.5'
_chemical_formula_weight         288.39
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.4709(3)
_cell_angle_beta                 87.8567(2)
_cell_angle_gamma                70.7680(3)
_cell_formula_units_Z            2
_cell_length_a                   7.29890(10)
_cell_length_b                   9.28590(10)
_cell_length_c                   12.40170(10)
_cell_measurement_reflns_used    24302
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      71.59
_cell_measurement_theta_min      1.64
_cell_volume                     793.080(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 1.64
_diffrn_measured_fraction_theta_max 1.64
_diffrn_measurement_device_type  'Bruker Platform with 1K Area Detector'
_diffrn_measurement_method       \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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            90739
_diffrn_reflns_theta_full        71.59
_diffrn_reflns_theta_max         71.59
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'multipole expansion (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear prism'
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.282
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         47428
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0550P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                28997
_reflns_number_total             47428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0149.cif
_cod_data_source_block           sad
_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 
;
_cod_original_cell_volume        793.080(6)
_cod_original_formula_sum        'C18.50 H26 O2.50'
_cod_database_code               2008952
_cod_database_fobs_code          2008952