A long-tethered (P-B-P)-pincer ligand: synthesis, complexation, and application to catalytic dehydrogenation of alkanes.
Kwan, Enrique Huang; Kawai, Yasushi Jack; Kamakura, Sei; Yamashita, Makoto; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15931–15941; doi:10.1039/c6dt02075e

data_7039667
_publ_section_title
;
 A long-tethered (P-B-P)-pincer ligand: synthesis, complexation, and
 application to catalytic dehydrogenation of alkanes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15931
_journal_page_last               15941
_journal_paper_doi               10.1039/c6dt02075e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '4(C28 H53 B Cl Ir N2 P2), 3(C6 H6)'
_chemical_formula_sum            'C130 H230 B4 Cl4 Ir4 N8 P8'
_chemical_formula_weight         3106.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_length_c                   33.532(9)
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_cell_volume                     6875(3)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
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_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            67732
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         27.470
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_exptl_absorpt_coefficient_mu    4.079
_exptl_absorpt_correction_T_max  0.8478
_exptl_absorpt_correction_T_min  0.7701
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3164
_exptl_crystal_size_max          0.070
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_refine_diff_density_max         2.669
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+35.7111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6771
_reflns_number_total             7855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02075e3.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039667--7039668.cif.
;
_cod_original_cell_volume        6876(3)
_cod_database_code               7039667
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.854
_shelxl_version_number           2014-3
_shelx_res_checksum              45588