Synthetic and reaction chemistry of heteroatom stabilized boryl and cationic borylene complexes.
Kays Née Coombs, Deborah L; Rossin, Andrea; Day, Joanne K.; Ooi, Li-Ling; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003)  (2006) 399–410; doi:10.1039/b512275a

data_7006612
_publ_section_title
;
 Synthetic and reaction chemistry of heteroatom stabilized boryl and
 cationic borylene complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              399
_journal_page_last               410
_journal_paper_doi               10.1039/b512275a
_journal_year                    2006
_chemical_formula_sum            'C63 H46 B2 F24 Fe N O3 P'
_chemical_formula_weight         1429.45
_chemical_name_systematic
;
?
;
_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                68.7080(10)
_cell_angle_beta                 83.7430(10)
_cell_angle_gamma                87.4800(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0324(2)
_cell_length_b                   13.9949(2)
_cell_length_c                   19.1002(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3226.47(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius CCD'
_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  0.1118
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51247
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Soratv (Blessing 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         14704
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+0.2013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                8994
_reflns_number_total             14704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512275a.txt
_cod_data_source_block           sa0526
_cod_original_cell_volume        3226.47(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006612