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_4085209
_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            'C21 H38 B F4 N2 O2 P2 Rh'
_chemical_formula_weight         602.19
_chemical_name_common            '4 in manuscript'
_chemical_name_systematic
; 
 ? 
;
_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                 99.803(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.060(2)
_cell_length_b                   26.731(6)
_cell_length_c                   10.355(2)
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.51
_cell_volume                     2743.9(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17951
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8399
_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    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0360P)^2^+0.1592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                4285
_reflns_number_total             5825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501145b_si_002.cif
_cod_data_source_block           mbi29
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4085206--4085216.cif.
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_cod_original_cell_volume        2743.8(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4085209