Photoisomerization of tetraethyl 6,8,15,17-tetrahydro-7<i>H</i>,16<i>H</i>-5,18[1',2']-benzeno-9,14-ethenodibenzo[<i>a</i>,<i>h</i>]cyclotetradecene-7,7,16,16-tetracarboxylate. Structure of tetraethyl 2,3,3a,7b,9,10,10a,14b-hexahydro-1<i>H</i>,8<i>H</i>-3a,7b[1',2']-benzeno-10a,14b-ethenodibenzo[<i>a</i>,<i>e</i>]dicyclopenta[<i>c</i>,<i>g</i>]cyclooctene-2,2,9,9-tetracarboxylate as its methylene chloride solvate
Hua, Duy H.; Dantoing, Benoit; Robinson, Paul D.; Tran-Cong, Qui; Meyers, Cal Y.; Acta Crystallographica Section C 50 (1994) 1090–1093; doi:10.1107/S0108270193014064

data_2009857
_publ_section_title
;Photoisomerization of tetraethyl
 6,8,15,17-tetrahydro-7<i>H</i>,16<i>H</i>-5,18[1',2']-benzeno-9,14-ethenodibenzo[<i>a</i>,<i>h</i>]cyclotetradecene-7,7,16,16-tetracarboxylate.
 Structure of tetraethyl
 2,3,3a,7b,9,10,10a,14b-hexahydro-1<i>H</i>,8<i>H</i>-3a,7b[1',2']-benzeno-10a,14b-ethenodibenzo[<i>a</i>,<i>e</i>]dicyclopenta[<i>c</i>,<i>g</i>]cyclooctene-2,2,9,9-tetracarboxylate
 as its methylene chloride solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1090
_journal_page_last               1093
_journal_paper_doi               10.1107/S0108270193014064
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C42 H42 O8, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C43 H43 Cl O8'
_chemical_formula_weight         717.26
_chemical_name_systematic
;
tetraethyl 1H,8H-3a,7b[1'2']-benzeno-10a,14b-ethenodibenzo-
[a,e]dicyclopenta[c,g]cycloocten-2,2,9,9(3H,10H)tetracarboxylate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.60(2)
_cell_angle_beta                 109.71(2)
_cell_angle_gamma                99.33(2)
_cell_formula_units_Z            2
_cell_length_a                   13.141(3)
_cell_length_b                   14.219(3)
_cell_length_c                   12.224(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      12.2
_cell_volume                     1849.8(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
;
PROCESS TEXSAN (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'ORTEP TEXSAN (Johnson, 1965)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S 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     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3643
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 199
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       equant
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         2011
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          2011
_reflns_number_total             3438
_reflns_observed_criterion       '[I > 3.0\s(I)]'
_cod_data_source_file            cr1101.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1849.7(2)
_cod_original_formula_sum        'C43 H43 Cl1 O8'
_cod_database_code               2009857