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_4087272
_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         'C30 H39 B F2 N5, C F3 O3 S, C H Cl3'
_chemical_formula_sum            'C32 H40 B Cl3 F5 N5 O3 S'
_chemical_formula_weight         786.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.950(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9707(2)
_cell_length_b                   25.7264(4)
_cell_length_c                   17.9969(4)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5810
_cell_measurement_theta_min      3.4250
_cell_volume                     3634.89(14)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31133
_diffrn_reflns_theta_full        76.00
_diffrn_reflns_theta_max         76.93
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.401
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.657
_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    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2367
_exptl_crystal_size_mid          0.0402
_exptl_crystal_size_min          0.0262
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+1.1573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                6172
_reflns_number_total             7529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6b00672_si_002.cif
_cod_data_source_block           alb269_3
_cod_original_cell_volume        3634.89(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4087272