Macrocyclic Receptor for Precious Gold, Platinum, or Palladium Coordination Complexes.
Liu, Wenqi; Oliver, Allen G.; Smith, Bradley D.; Journal of the American Chemical Society 140 (2018) 6810–6813; doi:10.1021/jacs.8b04155

data_4132472
_publ_section_title
;
 Macrocyclic Receptor for Precious Gold, Platinum, or Palladium
 Coordination Complexes.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6810
_journal_page_last               6813
_journal_paper_doi               10.1021/jacs.8b04155
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C48 H96 N4 O4, 2(C16 H36 N), Cl6 Pd2'
_chemical_formula_sum            'C80 H132 Cl6 N6 O4 Pd2'
_chemical_formula_weight         1667.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                102.685(2)
_cell_angle_beta                 95.062(2)
_cell_angle_gamma                112.999(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4123(7)
_cell_length_b                   13.8383(8)
_cell_length_c                   14.9653(9)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.20
_cell_volume                     2082.2(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         1.664
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            orange/bronze
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.061
_refine_diff_density_max         3.695
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0510P)^2^+4.8306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8789
_reflns_number_total             10385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04155_si_008.cif
_cod_data_source_block           nd1807
_cod_database_code               4132472
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.960
_diffrn_source_monochromator     'Bruker TRIUMPH curved-graphite'
_shelx_res_checksum              84533
_shelx_hkl_checksum              85545