Photochemical reactions of 2-bromotropone and 2,7-dibromotropone with 9,10-dicyanoanthracene
Mori, Akira; Kawakami, Hiroko; Kato, Nobuo; Wu, Shu-Ping; Takeshita, Hitoshi; Organic & Biomolecular Chemistry 1 (2003) 1730–; doi:10.1039/b300922j

data_7150510
_publ_section_title
;
 Photochemical reactions of 2-bromotropone and 2,7-dibromotropone with
 9,10-dicyanoanthracene
;
_journal_issue                   10
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1730
_journal_paper_doi               10.1039/b300922j
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C29 H18 Br4 N2 O'
_chemical_formula_sum            'C29 H18 Br4 N2 O'
_chemical_formula_weight         730.09
_chemical_name_systematic
; 
9-(6-Bromo-7-oxocycloheptatrienyl)-
9,10-dicyano-10-(4,5,6-tribromocyclohex-2-enyl)-
9,10-dihydroanthracene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.854(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.026(2)
_cell_length_b                   23.928(4)
_cell_length_c                   9.7068(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      42.47
_cell_measurement_theta_min      40.41
_cell_volume                     2559.6(7)
_computing_cell_refinement       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        ' MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
; SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo, 
Guagliardi & Polidori, 1994) 
;
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius FR590'
_diffrn_measurement_method       \w--2\q
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5148
_diffrn_reflns_theta_max         70.01
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.887
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type
' empirical via \y scans (North, Phillips, & Mathews, 1968) '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_obs          0.0530
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+( 0.0722P)^2^+11.1122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1441
_refine_ls_wR_factor_obs         0.1394
_reflns_number_observed          4341
_reflns_number_total             4854
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            b300922j.txt
_cod_data_source_block           19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.0722P)^2^+11.1122P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+( 0.0722P)^2^+11.1122P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7150510