X-ray and neutron structure of 1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9,10-dihydro-10,10-dimethylanthracene-9-ol (P326); some pitfalls of automatic data collection
Palmer, Rex A.; Potter, Brian S.; Lisgarten, John N.; Fenn, Ruth H.; Mason, Sax A.; Mills, Owen S.; Robinson, Peter M.; Watt, C. Ian F.; Acta Crystallographica Section B 57 (2001) 339–345; doi:10.1107/S0108768100015184

data_2103619
_publ_section_title
;X-ray and neutron structure of
 1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9,10-dihydro-10,10-dimethylanthracene-9-ol
 (P326); some pitfalls of automatic data collection
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              339
_journal_page_last               345
_journal_paper_doi               10.1107/S0108768100015184
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C24 H30 O6,H2 O'
_chemical_formula_sum            'C24 H32 O7'
_chemical_formula_weight         432.50
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_beta                 117.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.845(5)
_cell_length_b                   14.575(3)
_cell_length_c                   13.779(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     2283.6(11)
_computing_data_collection       'CAD-4 EXPRESS88'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0459
_diffrn_reflns_av_sigmaI/netI    .1033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17753
_diffrn_reflns_theta_max         72.93
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    .754
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       Plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .232
_refine_diff_density_min         -.260
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .908
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      .939
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          .1001
_refine_ls_R_factor_obs          .0619
_refine_ls_shift/esd_max         .078
_refine_ls_shift/esd_mean        .020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1688
_refine_ls_wR_factor_obs         .1506
_reflns_number_observed          4804
_reflns_number_total             9092
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            an0566.cif
_cod_data_source_block           xray
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.0000P] 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^)+(0.0922P)^2^+0.0000P] 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_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2103619
_cod_database_fobs_code          2103619