1,2,3-Triazole based bisphosphine, 5-(diphenylphosphanyl)-1-(2-(diphenylphosphanyl)-phenyl)-4-phenyl-1H-1,2,3-triazole: an ambidentate ligand with switchable coordination modes
Radhakrishna, Latchupatula; Pandey, Madhusudan K.; Balakrishna, Maravanji S.; RSC Advances 8 (2018) 25704–; doi:10.1039/C8RA04086A

data_7231194
_publ_section_title
;
 1,2,3-Triazole based bisphosphine,
 5-(diphenylphosphanyl)-1-(2-(diphenylphosphanyl)-phenyl)-4-phenyl-1H-1,2,3-triazole:
 an ambidentate ligand with switchable coordination modes
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              25704
_journal_paper_doi               10.1039/C8RA04086A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         '2(C43 H34 Cl N3 P2 Ru), C H Cl3'
_chemical_formula_sum            'C87 H69 Cl5 N6 P4 Ru2'
_chemical_formula_weight         1701.75
_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     dual
_audit_creation_date             2017-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.1417(19)
_cell_angle_beta                 85.9054(18)
_cell_angle_gamma                85.3961(19)
_cell_formula_units_Z            2
_cell_length_a                   13.7636(3)
_cell_length_b                   14.7629(4)
_cell_length_c                   22.1839(5)
_cell_measurement_reflns_used    23467
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.8670
_cell_measurement_theta_min      2.0210
_cell_volume                     4355.89(18)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83601
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89278
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.854
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0639P)^2^+6.7508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12055
_reflns_number_total             15315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra04086a2.cif
_cod_data_source_block           msb-rk-186_Ru-Cp
_cod_original_cell_volume        4355.90(17)
_cod_database_code               7231194
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C87(H87)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C81(H81), C38(H38), C80(H80), C75(H75), C46(H46), C5(H5), C16(H16),
 C69(H69), C49(H49), C74(H74), C65(H65), C34(H34), C10(H10), C72(H72), C36(H36),
  C73(H73), C79(H79), C60(H60), C3(H3), C14(H14), C53(H53), C37(H37), C56(H56),
 C59(H59), C22(H22), C47(H47), C28(H28), C54(H54), C20(H20), C24(H24), C26(H26),
  C63(H63), C11(H11), C35(H35), C23(H23), C71(H71), C77(H77), C57(H57),
 C61(H61), C19(H19), C48(H48), C55(H55), C67(H67), C62(H62), C84(H84), C25(H25),
  C39(H39), C4(H4), C78(H78), C17(H17), C86(H86), C29(H29), C32(H32), C68(H68),
 C85(H85), C66(H66), C18(H18), C12(H12), C82(H82), C13(H13), C30(H30), C43(H43),
  C31(H31), C83(H83), C42(H42), C41(H41), C40(H40)
;
_shelx_res_checksum              59687
_shelx_fab_checksum              46727
_olex2_submission_special_instructions 'No special instructions were received'