<i>cis</i>-4,5-Dihydroxy-2,3,4,5-tetraphenylcyclopent-2-enone
Jedrzejas, M. J.; Rubin, M. D.; Baker, R. J.; Masnovi, J.; Towns, R. L. R.; Acta Crystallographica Section C 52 (1996) 2936–2939; doi:10.1107/S0108270196006944

data_2005614
_publ_section_title
;
 <i>cis</i>-4,5-Dihydroxy-2,3,4,5-tetraphenylcyclopent-2-enone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2936
_journal_page_last               2939
_journal_paper_doi               10.1107/S0108270196006944
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C29 H22 O3'
_chemical_formula_sum            'C29 H22 O3'
_chemical_formula_weight         418.49
_chemical_name_systematic
;
cis-4,5-Dihydroxy-2,3,4,5-tetraphenylcyclopent-2-en-1-one
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   24.856(5)
_cell_length_b                   22.041(5)
_cell_length_c                   7.921(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      7.1
_cell_volume                     4340(2)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1983)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1983)'
_computing_data_reduction
'DATRD2 in NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORT in NRCVAX'
_computing_publication_material  'TAB in NRCVAX'
_computing_structure_refinement  'LSTSQ in NRCVAX'
_computing_structure_solution    'SOLVER in NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3815
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      1.26
_exptl_crystal_density_method    'flotation in aqueous NaOH'
_exptl_crystal_description       tetragonal_prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .26
_refine_diff_density_min         -.25
_refine_ls_extinction_coef       3.60(14)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .99
_refine_ls_goodness_of_fit_obs   .99
_refine_ls_hydrogen_treatment
'H atoms riding, with C-H 0.94--1.02, O-H 0.88\%A'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .081
_refine_ls_R_factor_obs          .081
_refine_ls_shift/esd_max         .0004
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          3815
_reflns_number_total             3815
_reflns_observed_criterion       all
_cod_data_source_file            fg1122.cif
_cod_data_source_block           baker
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001F^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)+0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005614