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_2005111
_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            'C23 H20 O4'
_chemical_formula_weight         360.41
_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                 102.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.059(4)
_cell_length_b                   14.188(5)
_cell_length_c                   11.996(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.5
_cell_volume                     1838.4(12)
_computing_cell_refinement       SHELXTL-Plus88
_computing_data_collection       'SHELXTL-Plus88 (Sheldrick, 1988)'
_computing_data_reduction        SHELXTL-Plus88
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN88 (Debaerdemaeker et al., 1988)'
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3012
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'no significant variation'
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_meas      1.29
_exptl_crystal_density_method    'flotation in aqueous KBr solution'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.169
_refine_ls_hydrogen_treatment    'H atoms fixed'
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1796
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.208
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.1685/[\s^2^(F)+0.000625F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1796
_reflns_number_total             2853
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            de1017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
1.1685/[\s^2^(F)+0.000625F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.1685/[\s^2^(F)+0.000625F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005111