A Corticosteroid Ester
Negriolli, J.; Evain, M.; André, F.; Acta Crystallographica Section C 52 (1996) 3102–3104; doi:10.1107/S0108270196009444

data_2005737
_publ_contact_author
;
      Michel Evain
      Laboratoire de Chimie des Solides
      I.M.N, UMR CNRS 110
      Universit\'e de Nantes
      2 Rue de la Houssini\`ere
      44072 Nantes
      France
;
_publ_section_title
;
 A Corticosteroid Ester
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3102
_journal_page_last               3104
_journal_paper_doi               10.1107/S0108270196009444
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H29 F O5'
_chemical_formula_weight         404.48
_chemical_name_systematic
9\a-fluoro-11\b-hydroxy-21-methoxy-16\a-methyl-pregna-1,4-diene-3,20,21-trione
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
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_cell_angle_beta                 93.620(16)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.7176(16)
_cell_length_b                   17.328(4)
_cell_length_c                   7.8162(15)
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_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1043.2(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'xtal (Hall, King & Stewart, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  xtal
_computing_structure_refinement  xtal
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
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_diffrn_measurement_device       Enraf-Nonius_CAD-4F
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  .029
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_diffrn_reflns_reduction_process perpendicular_monochr_Lp
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_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   xtal_ABSORB
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
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_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.08
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_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_method     'Zachariasen (1968)'
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_refine_ls_goodness_of_fit_obs   1.421
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     366
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)+(0.02F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_obs         .059
_reflns_number_observed          5707
_reflns_number_total             9168
_reflns_observed_criterion       refl_observed_if_F_>_4_sigma(F)
_cod_data_source_file            bm1097.cif
_cod_data_source_block           evet
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.02F~o~^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~^2^)+(0.02F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005737