1,2-Bis(di-tert-butylphosphino)imidazole (dtbpi): A Versatile Imidazole-Based, Rigid, Bulky Bisphosphine Ligand for Transition Metals
Brill, Marcel; Rominger, Frank; Hofmann, Peter; Organometallics 34 (2015) 506–; doi:10.1021/om501145b

data_4085210
_publ_section_title
;
 1,2-Bis(di-tert-butylphosphino)imidazole (dtbpi): A Versatile
 Imidazole-Based, Rigid, Bulky Bisphosphine Ligand for Transition Metals
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              506
_journal_paper_doi               10.1021/om501145b
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C23 H43 B2 Cl4 F8 N2 O2 P2 Rh'
_chemical_formula_weight         859.86
_chemical_name_common            '5b in manuscript'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7336(14)
_cell_length_b                   18.7336(14)
_cell_length_c                   20.9111(16)
_cell_measurement_reflns_used    9618
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.17
_cell_volume                     7338.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.750
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen,             Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
; 
 Flack x determined using 1354 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4763
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+15.5975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3488
_reflns_number_total             4763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501145b_si_002.cif
_cod_data_source_block           mbi39
_cod_depositor_comments
'Adding full bibliography for 4085206--4085216.cif.'
_cod_original_cell_volume        7338.7(12)
_cod_database_code               4085210
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.907
_shelxl_version_number           2013-3
_shelx_res_checksum              61660
_shelx_hkl_checksum              592