Structure of a cyclopropachromene
Brown, Philip E.; Clegg, William; Steele, John E.; Acta Crystallographica Section C 50 (1994) 424–425; doi:10.1107/S0108270193009436

data_2009515
_publ_section_title
;
 Structure of a cyclopropachromene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              424
_journal_page_last               425
_journal_paper_doi               10.1107/S0108270193009436
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H13 Br Cl2 O2'
_chemical_formula_weight         352.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.851(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.434(2)
_cell_length_b                   10.244(2)
_cell_length_c                   11.134(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      24.14
_cell_volume                     1392.8(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93 and local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, in preparation)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9281
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.486
_exptl_absorpt_correction_T_max  0.107
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.44
_refine_diff_density_max         .495
_refine_diff_density_min         -.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0637P)^2^ + 0.3353P]
 where P = (Fo^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1213
_refine_ls_wR_factor_obs         0.1196
_reflns_number_observed          2224
_reflns_number_total             2336
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            al1073.cif
_cod_data_source_block           peb3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009515