(1α,4aβ,9aβ)-4a-Acetoxy-9a-chloro-1-methoxy-3-trimethylsiloxy-1,4,4a,9,9a,10-hexahydroanthracene-9,10-dione
White, J. M.; Riches, A. G.; Cameron, D. W.; Griffiths, P. G.; Acta Crystallographica Section C 53 (1997) 386–387; doi:10.1107/S0108270196013595

data_2006013
_publ_section_title
(1\a,4a\b,9a\b)-4a-Acetoxy-9a-chloro-1-methoxy-3-trimethylsiloxy-1,4,4a,9,9a,10-hexahydroanthracene-9,10-dione
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              386
_journal_page_last               387
_journal_paper_doi               10.1107/S0108270196013595
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C20 H23 Cl O6 Si'
_chemical_formula_weight         422.94
_chemical_melting_point          .000000124
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 98.77(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   8.137(2)
_cell_length_b                   12.363(2)
_cell_length_c                   10.537(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1047.6(4)
_computing_cell_refinement       CAD4/VAX
_computing_data_collection       'CAD4/VAX (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4S diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CuK\a (Ni filtered)'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1957
_diffrn_reflns_theta_max         63.96
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   'Gaussian (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.354
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0073(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.235
_refine_ls_goodness_of_fit_obs   1.196
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         1832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.234
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_obs          0.0397
_refine_ls_shift/esd_max         1.010
_refine_ls_shift/esd_mean        0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.4093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1046
_refine_ls_wR_factor_obs         0.0977
_reflns_number_observed          1726
_reflns_number_total             1832
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            oa1012.cif
_cod_data_source_block           cam
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'calc w =
1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.4093P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0505P)^2^+0.4093P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006013
_cod_database_fobs_code          2006013