A bidentate boryl ligand: syntheses of platinum and iridium complexes
H. Schubert; W. Leis; H. A. Mayer; L. Wesemann; Chem.Commun. 50 (2014) 2738–; doi:10.1039/c4cc00344f

data_7112051
_publ_section_title
;
 A bidentate boryl ligand: syntheses of platinum and iridium complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2738
_journal_paper_doi               10.1039/c4cc00344f
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C56 H56 B2 Cl Ir N4 P2'
_chemical_formula_weight         1096.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                93.1110(10)
_cell_angle_beta                 103.1490(10)
_cell_angle_gamma                95.7580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1350(3)
_cell_length_b                   14.5868(4)
_cell_length_c                   15.8347(4)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.1172
_cell_measurement_theta_min      2.4122
_cell_volume                     2483.97(11)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-II CCD Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26695
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.01
_diffrn_source_type              'micro source'
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear yellow-green'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+4.6999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                8792
_reflns_number_total             10184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00344f.txt
_cod_data_source_block           I
_cod_database_code               7112051