9,11-Secogorgost-5-en-9-one-3β,11-diol, a Marine Steroid from the Sea Whip <i>Pseudopterogorgia hummelinkii</i>
Schultz, L. W.; Clardy, J.; Lessinger, L.; Acta Crystallographica Section C 51 (1995) 415–419; doi:10.1107/S010827019400452X

data_2003251
_publ_section_title
;
 9,11-Secogorgost-5-en-9-one-3\b,11-diol, a Marine Steroid from the Sea
 Whip <i>Pseudopterogorgia hummelinkii</i>
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              415
_journal_page_last               419
_journal_paper_doi               10.1107/S010827019400452X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' slow evaporation from CH~2~Cl~2~/iso-octane solution'
_chemical_formula_sum            'C30 H50 O3'
_chemical_formula_weight         458.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 103.90(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.186(1)
_cell_length_b                   15.064(3)
_cell_length_c                   17.281(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      15.39
_cell_volume                     2826.7(11)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4186
_diffrn_reflns_theta_max         58
_diffrn_standards_decay_%        +-2.6
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      1.077(5)
_exptl_crystal_density_method    ' Flotation in a hexane-CCl~4~ mixture'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.1313
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     650
_refine_ls_number_reflns         4028
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         0.34
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.0025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0674
_reflns_number_observed          3602
_reflns_number_total             4028
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cr1102.cif
_cod_data_source_block           cr1102a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.0025F^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) +
0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2826.7
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003251