Crystal structure and photochemistry of dimethyl 9,10-dichloro-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section C 49 (1993) 2014–2018; doi:10.1107/S0108270193004445

data_2001255
_publ_section_title
;
 Crystal structure and photochemistry of dimethyl
 9,10-dichloro-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2014
_journal_page_last               2018
_journal_paper_doi               10.1107/S0108270193004445
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H14 Cl2 O4'
_chemical_formula_sum            'C20 H14 Cl2 O4'
_chemical_formula_weight         389.23
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'TEXSAN (MSC, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 105.360(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.7670(10)
_cell_length_b                   8.243(2)
_cell_length_c                   15.1300(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      40
_cell_measurement_theta_min      31
_cell_volume                     1775.9(5)
_diffrn_measurement_device       'Rigaku AFC6'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2974
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.54
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.98E-5
_refine_ls_extinction_method
' TEXSAN (Molecular Structure Corporation, 1990)'
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2041
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.01
_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         0.064
_reflns_number_observed          2041
_reflns_number_total             2634
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1036.cif
_cod_data_source_block           br1036_structure_1_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_database_code               2001255