Metal-catalyzed formation of 1,3-cyclohexadienes: a catalyst-dependent reaction.
Zhu, Shifa; Huang, Xiaobing; Zhao, Tian-Qi; Ma, Tongmei; Jiang, Huanfeng; Organic & biomolecular chemistry 13 (2015) 1225–1233; doi:10.1039/c4ob01922a

data_7154205
_publ_section_title
;
 Metal-catalyzed formation of 1,3-cyclohexadienes: a catalyst-dependent
 reaction.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1225
_journal_page_last               1233
_journal_paper_doi               10.1039/c4ob01922a
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C25 H16 N4 O'
_chemical_formula_weight         388.42
_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                72.49(3)
_cell_angle_beta                 75.10(3)
_cell_angle_gamma                88.58(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3662(15)
_cell_length_b                   12.232(2)
_cell_length_c                   12.351(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1023.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9842
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                1687
_reflns_number_total             3603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01922a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7154205.cif.'
_cod_original_cell_volume        1024.0(4)
_cod_database_code               7154205