Dimethyl 1-Chloro-4b,8b,8c,8d-tetrahydrodibenzo[<i>a</i>,<i>f</i>]cyclopropa[<i>cd</i>]pentalene-8c,8d-dicarboxylate
Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.; Acta Crystallographica Section C 51 (1995) 2690–2691; doi:10.1107/S0108270195008237

data_2004246
_publ_contact_author
;
    Professor James Trotter
    Department of Chemistry
    University of British Columbia
    Vancouver, B.C.
    Canada V6T 1Z1
;
_publ_section_title
;Dimethyl
 1-Chloro-4b,8b,8c,8d-tetrahydrodibenzo[<i>a</i>,<i>f</i>]cyclopropa[<i>cd</i>]pentalene-8c,8d-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2690
_journal_page_last               2691
_journal_paper_doi               10.1107/S0108270195008237
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H15 Cl O4'
_chemical_formula_sum            'C20 H15 Cl O4'
_chemical_formula_weight         354.79
_chemical_name_systematic
;
Dimethyl 1-chloro-4b,8b,8c,8d-tetrahydrodibenzo[a,f]
cyclopropa[cd]pentalene-8c,8d-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                107.22(1)
_cell_angle_beta                 105.31(1)
_cell_angle_gamma                95.40(1)
_cell_formula_units_Z            2
_cell_length_a                   9.756(1)
_cell_length_b                   10.556(1)
_cell_length_c                   8.830(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      55.5
_cell_measurement_theta_min      48.2
_cell_volume                     822.99(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1990)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.023
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3556
_diffrn_reflns_theta_max         77.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.3
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   '\y scan (TEXSAN, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       '0.14 x 10^-4^'
_refine_ls_extinction_method     'Zachariasen (1968) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   4.2
_refine_ls_hydrogen_treatment    'H atoms refined as riding, C-H = 0.98\%A'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2996
_reflns_number_total             3323
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1085.cif
_cod_data_source_block           js129
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        823.00(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2004246