17β-Hydroxy-3-methoxyestra-1,3,5(10)-triene-6,7-dione 7-Oxime
Stankovic, S.; Lazar, D.; Petrovic, J.; Miljovic, D.; Pejanovic, V.; Courseille, C.; Acta Crystallographica Section C 51 (1995) 1581–1583; doi:10.1107/S0108270195001375

data_2003795
_publ_section_title
;
 17\b-Hydroxy-3-methoxyestra-1,3,5(10)-triene-6,7-dione 7-Oxime
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1581
_journal_page_last               1583
_journal_paper_doi               10.1107/S0108270195001375
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C19 H23 N1 O4'
_chemical_formula_sum            'C19 H23 N O4'
_chemical_formula_weight         329.40
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.441(1)
_cell_length_b                   9.441(2)
_cell_length_c                   39.253(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      14.7
_cell_volume                     3498.7(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  'not calculated'
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2526
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   'sphere (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.9
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1442
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.676
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.7017/[\s^2^(F) + 0.00265F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1448
_reflns_number_total             2195
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1093.cif
_cod_data_source_block           ka1093a
_cod_depositor_comments
;

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and H
  atoms.

  Andrius Merkys
  2013-10-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.7017/[\s^2^(F) +
0.00265F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.7017/[\s^2^(F) + 0.00265F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3498.0(10)
_cod_original_sg_symbol_Hall     'P 43n 2nw'
_cod_original_formula_sum        'C19 H23 N1 O4'
_cod_database_code               2003795