A palladacyclic N-heterocyclic carbene system used to probe the donating abilities of monoanionic chelators.
Yan, Xuechao; Feng, Rui; Yan, Chunhui; Lei, Peng; Guo, Shuai; Huynh, Han Vinh; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7830–7838; doi:10.1039/c8dt01618f

data_7046517
_publ_section_title
;
 A palladacyclic N-heterocyclic carbene system used to probe the donating
 abilities of monoanionic chelators.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7830
_journal_page_last               7838
_journal_paper_doi               10.1039/c8dt01618f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H26 Br N3 Pd'
_chemical_formula_sum            'C26 H26 Br N3 Pd'
_chemical_formula_weight         566.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-22
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2018-02-19 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.288(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6065(6)
_cell_length_b                   10.0844(4)
_cell_length_c                   18.4740(9)
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    113.8
_cell_measurement_theta_max      29.3599
_cell_measurement_theta_min      2.9397
_cell_volume                     2324.05(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      113.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -39.00    4.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   89.0000  -77.0000 43

  2 omega   14.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   37.0000  120.0000 41

  3 omega  -34.00   16.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   89.0000 -167.0000 50

  4 omega   55.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   37.0000 -120.0000 30

  5 omega  -49.00   30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -77.0000    0.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0313813000
_diffrn_orient_matrix_UB_12      0.0451790000
_diffrn_orient_matrix_UB_13      0.0173304000
_diffrn_orient_matrix_UB_21      -0.0436084000
_diffrn_orient_matrix_UB_22      -0.0451299000
_diffrn_orient_matrix_UB_23      -0.0050510000
_diffrn_orient_matrix_UB_31      0.0186340000
_diffrn_orient_matrix_UB_32      -0.0294037000
_diffrn_orient_matrix_UB_33      0.0343479000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10476
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0332P)^2^+6.7374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3875
_reflns_number_total             4558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01618f2.cif
_cod_data_source_block           exp_3484
_cod_depositor_comments
'Adding full bibliography for 7046516--7046519.cif.'
_cod_original_cell_volume        2324.05(18)
_cod_database_code               7046517
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32