Vicinal bis(trifluoroacetimidoyl chloride)s: novel building blocks for the synthesis of benzo-fused eight-membered rings via [2 + 2 + 2] cycloadditions.
Zhang, Lisi; Li, Yajun; Zhang, Li; Wu, Yongming; Organic & biomolecular chemistry 12 (2014) 1040–1043; doi:10.1039/c3ob42224k

data_7153579
_publ_section_title
;
 Vicinal bis(trifluoroacetimidoyl chloride)s: novel building blocks for
 the synthesis of benzo-fused eight-membered rings via [2 + 2 + 2]
 cycloadditions.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1040
_journal_page_last               1043
_journal_paper_doi               10.1039/c3ob42224k
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C32 H24 F6 N2'
_chemical_formula_weight         550.53
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.655(2)
_cell_angle_beta                 86.031(2)
_cell_angle_gamma                80.188(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4678(10)
_cell_length_b                   11.7231(11)
_cell_length_c                   11.8283(12)
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.429
_cell_measurement_theta_min      5.365
_cell_volume                     1341.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7200
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70105
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.205
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.2537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                4154
_reflns_number_total             5136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob42224k.txt
_cod_data_source_block           cd212508
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153579