A 2,3,5,6-tetramethylenebicyclo[2.2.0]hexane derivative: a novel bisdiene molecule that produces a Dewar benzene skeleton upon two successive Diels–Alder reactions with dienophiles
Ohkita, Masakazu; Sano, Kieko; Dohba, Sotoyuki; Fujita, Yuko; Suzuki, Takanori; Tsuji, Takashi; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1971–; doi:10.1039/b000569j

data_7213257
_publ_section_title
;
 A 2,3,5,6-tetramethylenebicyclo[2.2.0]hexane derivative: a novel bisdiene
 molecule that produces a Dewar benzene skeleton upon two successive
 Diels--Alder reactions with dienophiles
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1971
_journal_paper_doi               10.1039/b000569j
_journal_year                    2000
_chemical_formula_moiety         'C14 H18 Cl4 O4 '
_chemical_formula_sum            'C14 H18 Cl4 O4'
_chemical_formula_weight         392.11
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Tue Sep  7 19:59:39 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.857(3)
_cell_length_b                   17.205(2)
_cell_length_c                   13.287(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      10.1
_cell_volume                     3625.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01922
_diffrn_orient_matrix_UB_12      0.05211
_diffrn_orient_matrix_UB_13      0.02418
_diffrn_orient_matrix_UB_21      0.04464
_diffrn_orient_matrix_UB_22      -0.00072
_diffrn_orient_matrix_UB_23      0.05315
_diffrn_orient_matrix_UB_31      0.04018
_diffrn_orient_matrix_UB_32      0.02573
_diffrn_orient_matrix_UB_33      -0.04749
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_sigmaI/netI    0.189
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_max       17
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        -7.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            --------------------
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ----------
_exptl_crystal_F_000             1616.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0220
_refine_ls_shift/su_mean         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
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_reflns_number_gt                1102
_reflns_number_total             4455
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b000569jsup1.cif
_cod_data_source_block           tsujimo04
_cod_depositor_comments
;
The following automatic conversions were performed:
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file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
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'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3624(1)
_cod_original_sg_symbol_H-M      'P b c a      '
_cod_original_formula_sum        'C14 H18 Cl4 O4 '
_cod_database_code               7213257