A Multichromophoric Bicyclo[2.2.2]octenone and a Photorearranged Ester Derivative
Mostafa, G.; Ray, S.; Singh, R.; Lahiri, S.; Acta Crystallographica Section C 52 (1996) 1747–1750; doi:10.1107/S0108270195016696

data_2005112
_publ_section_title
;
 A Multichromophoric Bicyclo[2.2.2]octenone and a Photorearranged Ester
 Derivative
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1747
_journal_page_last               1750
_journal_paper_doi               10.1107/S0108270195016696
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C24 H24 O5'
_chemical_formula_weight         392.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.35(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.630(3)
_cell_length_b                   21.780(6)
_cell_length_c                   14.759(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     2108.6(13)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN88 (Debaerdemaeker et al., 1988)'
_diffrn_measurement_device
;Locally assembled computer-controlled diffractometer system incorporating
Huber crystal orienter
;
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2359
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        'no significant variation'
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    'flotation in aqueous KBr solution'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.274
_refine_ls_hydrogen_treatment    'H atom fixed'
_refine_ls_number_parameters     238
_refine_ls_number_reflns         1323
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.160
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.2738/[\s^2^(F)+0.00005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1323
_reflns_number_total             1745
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1017.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
1.2738/[\s^2^(F)+0.00005F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.2738/[\s^2^(F)+0.00005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2108.7(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005112