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_2103620
_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         432.49
_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                 117.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.605(5)
_cell_length_b                   14.458(3)
_cell_length_c                   13.588(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    15
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     2204.1(11)
_computing_data_collection       RETREAT
_computing_molecular_graphics    SNOOPI
_computing_structure_refinement  'SHELXL-92? (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86? (Sheldrick, 1990)'
_diffrn_ambient_temperature      15
_diffrn_measurement_device       'D19 ILL \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     '1.538 and 1.312'
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1931
_diffrn_reflns_theta_max         46.12
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    .000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       Plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          2.5
_exptl_crystal_size_mid          1.6
_exptl_crystal_size_min          .2
_refine_diff_density_max         .055
_refine_diff_density_min         -.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .779
_refine_ls_goodness_of_fit_obs   .779
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .863
_refine_ls_restrained_S_obs      .779
_refine_ls_R_factor_all          .0493
_refine_ls_R_factor_obs          .0462
_refine_ls_shift/esd_max         -.123
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.5955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1320
_refine_ls_wR_factor_obs         .1184
_reflns_number_observed          1881
_reflns_number_total             1931
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            an0566.cif
_cod_data_source_block           neutron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.5955P] 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^)+(0.1016P)^2^+0.5955P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2204.1(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2103620
_cod_database_fobs_code          2103620