Synthesis of cyclic diborenes with unprecedented cis-configuration
Philipp Bissinger; Holger Braunschweig; Mehmet Ali Celik; Christina Claes; Rian D. Dewhurst; Sebastian Endres; Hauke Kelch; Thomas Kramer; Ivo Krummenacher; Christoph Schneider; Chem.Commun. 51 (2015) 15917–; doi:10.1039/C5cc07103H

data_7118006
_publ_section_title
;
 Synthesis of cyclic diborenes with unprecedented cis-configuration
;
_journal_name_full               Chem.Commun.
_journal_page_first              15917
_journal_paper_doi               10.1039/C5cc07103H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C24 H38 B2 P2'
_chemical_formula_sum            'C24 H38 B2 P2'
_chemical_formula_weight         410.10
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-11 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.367(4)
_cell_length_b                   15.172(3)
_cell_length_c                   17.348(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2447.3(13)
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2012.4-3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'ImS micro-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20115
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0580P)^2^+1.0809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                4268
_reflns_number_total             5100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc07103h2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2447.3(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7118006