Nickel-mediated regioselective [2 + 2 + 2] cycloaddition of carboryne with alkynes.
Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei; Journal of the American Chemical Society 128 (2006) 7728–7729; doi:10.1021/ja061605j

data_4101293
_publ_section_title
;
 Nickel-mediated regioselective [2 + 2 + 2] cycloaddition of carboryne
 with alkynes.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7728
_journal_page_last               7729
_journal_paper_doi               10.1021/ja061605j
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C30 H30 B10'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
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_symmetry_space_group_name_Hall  '-R 3'
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_cell_angle_gamma                120.00
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_cell_length_b                   38.779(2)
_cell_length_c                   12.1544(13)
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_cell_measurement_theta_max      18.25
_cell_measurement_theta_min      2.32
_cell_volume                     15829(2)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -45
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_diffrn_reflns_limit_k_min       -45
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28949
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.516932
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
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_refine_diff_density_max         0.801
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_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0998
_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^)+(0.1984P)^2^+11.7318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.3648
_reflns_number_gt                2744
_reflns_number_total             6192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061605jsi20060308_053953.cif
_cod_data_source_block           3d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4101293