<i>ent</i>-Isocopal-12-ene-15,16-dialdehyde from <i>Spongia officinalis</i>
Puliti, Raffaella; Mattia, Carlo Andrea; Acta Crystallographica Section C 55 (1999) 2160–2163; doi:10.1107/S0108270199011233

data_2009295
_publ_section_title
;
 <i>ent</i>-Isocopal-12-ene-15,16-dialdehyde from <i>Spongia
 officinalis</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2160
_journal_page_last               2163
_journal_paper_doi               10.1107/S0108270199011233
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C20 H30 O2'
_chemical_formula_sum            'C20 H30 O2'
_chemical_formula_weight         302.46
_chemical_name_systematic
; 1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-4b,8,8,10a-tetramethyl-
1,2-phenanthrenedicarboxaldehyde
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3308(12)
_cell_length_b                   12.733(3)
_cell_length_c                   37.471(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     3497.7(12)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method
'\w-\q scans as suggested by peak-shape analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         monochromated
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4101
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.5548
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1487
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details 'Rogers (1981)'
_refine_ls_abs_structure_Rogers  0.925(6)
_refine_ls_extinction_coef       '4.4(6) x 10^-7^'
_refine_ls_extinction_method     'Stout & Jensen, (1968)'
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         3186
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)+(0.02F~o~)^2^+0.3] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                3186
_reflns_number_total             4101
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1332.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

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
'1/[\s^2^(F~o~)+(0.02F~o~)^2^+0.3] (Killean & Lawrence, 1969)' 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~)+(0.02F~o~)^2^+0.3] (Killean & Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009295