Triazolylidene Metal Complexes Tagged with a Bodipy Chromophore: Synthesis and Monitoring of Ligand Exchange Reactions
Navarro, Miquel; Wang, Suxiao; Müller-Bunz, Helge; Redmond, Gareth; Farràs, Pau; Albrecht, Martin; Organometallics 36 (2017) 1469–; doi:10.1021/acs.organomet.6b00672

data_4087275
_publ_section_title
;
 Triazolylidene Metal Complexes Tagged with a Bodipy Chromophore:
 Synthesis and Monitoring of Ligand Exchange Reactions
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1469
_journal_paper_doi               10.1021/acs.organomet.6b00672
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C43 H46 B Cl F2 N6 Pd, C H2 Cl2'
_chemical_formula_sum            'C44 H48 B Cl3 F2 N6 Pd'
_chemical_formula_weight         922.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.4957(8)
_cell_angle_beta                 74.8522(6)
_cell_angle_gamma                87.4126(7)
_cell_formula_units_Z            2
_cell_length_a                   9.98924(6)
_cell_length_b                   14.8914(2)
_cell_length_c                   15.0029(2)
_cell_measurement_reflns_used    47191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7320
_cell_measurement_theta_min      3.9560
_cell_volume                     2124.62(4)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85160
_diffrn_reflns_theta_full        76.87
_diffrn_reflns_theta_max         76.87
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    5.646
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.2397
_exptl_crystal_size_mid          0.1304
_exptl_crystal_size_min          0.0818
_platon_squeeze_details
; 
 PLATON: A.L. Spek, J. Appl. Cryst. 36 (2003), 7-13 
 PLATON version from 13.06.2014 
;
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+1.1520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                8510
_reflns_number_total             8910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6b00672_si_002.cif
_cod_data_source_block           alb417sqz_6
_cod_database_code               4087275
_platon_squeeze_void_probe_radius 1.20