[3 + 2]-dipolar cycloaddition reactions of an N-heterocyclic carbene boryl azide.
Merling, Everett; Lamm, Vladimir; Geib, Steven J.; Lacôte, Emmanuel; Curran, Dennis P.; Organic letters 14 (2012) 2690–2693; doi:10.1021/ol300851m

data_1507688
_publ_section_title
;
 [3 + 2]-dipolar cycloaddition reactions of an N-heterocyclic carbene
 boryl azide.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2690
_journal_page_last               2693
_journal_paper_doi               10.1021/ol300851m
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C34 H38 B F13 N6'
_chemical_formula_weight         788.51
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.380(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.828(4)
_cell_length_b                   14.728(7)
_cell_length_c                   30.389(15)
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.34
_cell_volume                     3927(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33070
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.667
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.667
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                5064
_reflns_number_total             7709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300851m_si_005.cif
_cod_data_source_block           vl39_27s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3926(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1507688