Stabilization of anti-aromatic and strained five-membered rings with a transition metal
Congqing Zhu; Shunhua Li; Ming Luo; Xiaoxi Zhou; Yufen Niu; Minglian Lin; Jun Zhu; Zexing Cao; Xin Lu; Tingbin Wen; Zhaoxiong Xie; Paul v. R. Schleyer; Haiping Xia; Nature Chemistry 5 (2013) 698–703; doi:10.1038/nchem.1690

data_1552030
_publ_section_title
;
 Stabilization of anti-aromatic and strained five-membered rings with a
 transition metal
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              698
_journal_page_last               703
_journal_paper_doi               10.1038/nchem.1690
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety         'C63 H51 B Cl F4 O2 Os P3, C2H7Cl4BF4O'
_chemical_formula_sum            'C65 H58 B2 Cl5 F8 O3 Os P3'
_chemical_formula_weight         1521.09
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.617(3)
_cell_angle_beta                 81.263(3)
_cell_angle_gamma                63.058(4)
_cell_formula_units_Z            2
_cell_length_a                   13.8145(6)
_cell_length_b                   15.1705(6)
_cell_length_c                   17.3902(6)
_cell_measurement_reflns_used    9297
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1060
_cell_measurement_theta_min      2.6492
_cell_volume                     3192.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41205
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET) 
(compiled Aug 27 2009,17:19:36) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11226
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                7800
_reflns_number_total             11226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1690-s3.cif
_cod_data_source_block           2
_cod_database_code               1552030