Macrocyclic NHC complexes of group 10 elements with enlarged aromaticity for biological studies.
Bernd, Marco A.; Bauer, Elisabeth B.; Oberkofler, Jens; Bauer, Andreas; Reich, Robert M.; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14106–14114; doi:10.1039/d0dt02598d

data_7705592
_publ_section_title
;
 Macrocyclic NHC complexes of group 10 elements with enlarged aromaticity
 for biological studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14106
_journal_page_last               14114
_journal_paper_doi               10.1039/d0dt02598d
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C32 H24 N8 Pd, 2(C F3 O3 S), C2 H6 O S'
_chemical_formula_sum            'C36 H30 F6 N8 O7 Pd S3'
_chemical_formula_weight         1003.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.674(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3811(14)
_cell_length_b                   14.4850(12)
_cell_length_c                   16.7476(13)
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6749
_cell_measurement_theta_min      2.6743
_cell_volume                     3767.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            114167
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0118P)^2^+15.0882P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                6121
_reflns_number_total             6898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0dt02598d2.cif
_cod_data_source_block           berma12_0ma
_cod_depositor_comments
'Adding full bibliography for 7705591--7705593.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705592
_shelx_res_checksum              22997