Coordination of bis(azol-1-yl)methane-based bisphosphines towards Ru(II), Rh(I), Pd(II) and Pt(II): synthesis, structural and catalytic studies.
Bhat, Sajad A.; Pandey, Madhusudan K.; Mague, Joel T.; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 46 (2016) 227–241; doi:10.1039/c6dt04094b

data_7041240
_publ_section_title
;
 Coordination of bis(azol-1-yl)methane-based bisphosphines towards Ru(II),
 Rh(I), Pd(II) and Pt(II): synthesis, structural and catalytic studies.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              227
_journal_page_last               241
_journal_paper_doi               10.1039/c6dt04094b
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C31 H26 N4 P2 Se2'
_chemical_formula_sum            'C31 H26 N4 P2 Se2'
_chemical_formula_weight         674.42
_chemical_name_systematic
'[1-({2-[diphenyl[selenylidene)-\l^5^-phosphanyl]-1H-imidazol-1-yl}methyl)-1H-imidazol-2-yl]diphenyl-\l^5^-phosphaselenone'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2014/7
_audit_update_record
;
2016-10-23 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.209(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.078(3)
_cell_length_b                   13.427(3)
_cell_length_c                   16.699(4)
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0476
_cell_measurement_theta_min      2.2043
_cell_volume                     2854.7(11)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2016)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2016)'
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_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_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  0.0472
_diffrn_reflns_av_unetI/netI     0.0295
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_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51765
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.147
_exptl_transmission_factor_max   0.473
_exptl_transmission_factor_min   0.330
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0369P)^2^+1.4840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6590
_reflns_number_total             7522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04094b2.cif
_cod_data_source_block           MSB578_0m
_cod_depositor_comments
'Adding full bibliography for 7041235--7041247.cif.'
_cod_original_cell_volume        2854.9(12)
_cod_database_code               7041240
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              76541