Carbon-rich "Click" 1,2,3-triazoles: hexaphenylbenzene and hexa-peri-hexabenzocoronene-based ligands for Suzuki-Miyaura catalysts.
Wright, James R.; Crowley, James D.; Lucas, Nigel T.; Chemical communications (Cambridge, England) 52 (2016) 12976–12979; doi:10.1039/c6cc07413h

data_7125195
_publ_section_title
;
 Carbon-rich &quot;Click&quot; 1,2,3-triazoles: hexaphenylbenzene and
 hexa-peri-hexabenzocoronene-based ligands for Suzuki-Miyaura catalysts.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12976
_journal_page_last               12979
_journal_paper_doi               10.1039/c6cc07413h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C142 H154 Cl2 N6 Pd, 7(C H2 Cl2)'
_chemical_formula_sum            'C149 H168 Cl16 N6 Pd'
_chemical_formula_weight         2716.49
_chemical_name_common            '[PdCl2{Bn-tzl-HPB(tBu)5}2]'
_chemical_name_systematic
'Dichlorobis(3-benzyl-5-[4-{2,3,4,5,6-penta(4-tert-butylphenyl)phenyl}phenyl]-1,2,3-triazole)palladium(II) hepta(dichloromethane) solvate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                jrw_195
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-05 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.426(2)
_cell_angle_beta                 96.076(2)
_cell_angle_gamma                105.190(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4144(3)
_cell_length_b                   17.9604(4)
_cell_length_c                   33.3206(6)
_cell_measurement_reflns_used    27051
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      74.2110
_cell_measurement_theta_min      3.4520
_cell_volume                     7033.5(3)
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_molecular_graphics    'Mercury (Macrae, 2016)'
_computing_publication_material  'enCIFer (CCDC, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_crystal_treatment
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            64885
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.42
_diffrn_reflns_theta_min         3.11
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.253
_exptl_absorpt_correction_T_max  1.084
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28. 
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2844
_exptl_crystal_preparation
;
Crystals were grown by layered diffusion of methanol into a concentrated 
solution of dichloromethane.
;
_exptl_crystal_size_max          0.3226
_exptl_crystal_size_mid          0.1413
_exptl_crystal_size_min          0.0414
_refine_diff_density_max         5.464
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1579
_refine_ls_number_reflns         27763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1664P)^2^+45.1224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2992
_refine_ls_wR_factor_ref         0.3100
_reflns_number_gt                23331
_reflns_number_total             27763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc07413h2.cif
_cod_data_source_block           2a
_cod_database_code               7125195