New 1,2,3-triazole based bis- and trisphosphine ligands: synthesis, transition metal chemistry and catalytic studies.
Radhakrishna, Latchupatula; Kunchur, Harish S.; Namdeo, Pavan K.; Butcher, Ray J.; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3434–3449; doi:10.1039/c9dt04302k

data_7703164
_publ_section_title
;
 New 1,2,3-triazole based bis- and trisphosphine ligands: synthesis,
 transition metal chemistry and catalytic studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3434
_journal_page_last               3449
_journal_paper_doi               10.1039/c9dt04302k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H27 Cl2 N3 P2 Pt, C H2 Cl2'
_chemical_formula_sum            'C39 H29 Cl4 N3 P2 Pt'
_chemical_formula_weight         938.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.149(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5113(3)
_cell_length_b                   13.1944(5)
_cell_length_c                   25.2877(8)
_cell_measurement_reflns_used    14366
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.2370
_cell_measurement_theta_min      1.9510
_cell_volume                     3740.1(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)
;
_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      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -110.00 -13.00   0.50   10.00    --  -20.00   0.00 108.00  194
  2  \w    -50.00  39.00   0.50   10.00    --  -20.00  72.00  36.00  178
  3  \w    -57.00  25.00   0.50   10.00    --  -20.00  72.00 108.00  164
  4  \w    -44.00 -14.00   0.50   10.00    --  -20.00  72.00 -36.00   60
  5  \w    -89.00   0.00   0.50   10.00    --  -20.00 -72.00  36.00  178
  6  \w    -56.50 -26.00   0.50   10.00    --  -20.00 -72.00 -36.00   61
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_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  0.1179
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.161
_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    4.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.381
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0266P)^2^+20.5315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4661
_reflns_number_total             6575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04302k2.cif
_cod_data_source_block           compound-15
_cod_depositor_comments
'Adding full bibliography for 7703162--7703172.cif.'
_cod_database_code               7703164
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl4A-C39
 1.74 with sigma of 0.02
 Cl4-C39 \\sim Cl4A-C39
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C30, C27, C28, C29, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl4, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl4(0.82) H39A(0.82) H39B(0.82) H39C(0.18) H39D(0.18) Cl4A(0.18)
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C39(H39C,H39D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C34(H34), C35(H35), C14(H14), C4(H4), C13(H13), C16(H16), C26(H26),
 C20(H20), C25(H25), C23(H23), C3(H3), C38(H38), C18(H18), C19(H19), C22(H22),
 C10(H10), C37(H37), C12(H12), C2(H2), C24(H24), C17(H17), C11(H11), C28(H28),
 C29(H29), C31(H31), C30(H30)
;
_shelx_res_checksum              24100
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;