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_2001257
_publ_section_title
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 Crystal structure and photochemistry of dimethyl
 9,10-dichloro-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
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_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 O6'
_chemical_formula_sum            'C20 H14 Cl2 O6'
_chemical_formula_weight         421.24
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'TEXSAN (MSC, 1990)'
_cell_angle_alpha                94.07(6)
_cell_angle_beta                 97.79(5)
_cell_angle_gamma                88.34(4)
_cell_formula_units_Z            2
_cell_length_a                   9.012(4)
_cell_length_b                   13.272(8)
_cell_length_c                   7.869(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      43
_cell_measurement_theta_min      32
_cell_volume                     930.0(10)
_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  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4021
_diffrn_reflns_theta_max         77.7
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.38
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       0.47E-4
_refine_ls_extinction_method     'TEXSAN (MSC, 1990)'
_refine_ls_goodness_of_fit_obs   3.7
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2861
_refine_ls_R_factor_obs          0.087
_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         0.121
_reflns_number_observed          2861
_reflns_number_total             3773
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1036.cif
_cod_data_source_block           br1036_structure_3_of_3
_cod_depositor_comments
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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 
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_cod_database_code               2001257