Diastereoselectively self-sorted low-symmetry binuclear metallomacrocycle and trinuclear metallocage.
Mishra, Srabani Srotoswini; Chand, Dillip Kumar; Dalton transactions (Cambridge, England : 2003) 51 (2022) 11650–11657; doi:10.1039/d2dt01571d

data_7710939
_publ_section_title
;
 Diastereoselectively self-sorted low-symmetry binuclear metallomacrocycle
 and trinuclear metallocage.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11650
_journal_page_last               11657
_journal_paper_doi               10.1039/d2dt01571d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C28 H42 N14 O16 Pd2'
_chemical_formula_weight         1043.55
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-23 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                87.015(5)
_cell_angle_beta                 74.757(5)
_cell_angle_gamma                75.488(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7499(9)
_cell_length_b                   10.4043(12)
_cell_length_c                   12.9225(15)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.91
_cell_measurement_theta_min      3.55
_cell_volume                     973.1(2)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15644
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.478
_diffrn_reflns_theta_max         67.478
_diffrn_reflns_theta_min         3.545
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    8.245
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.153
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.0041(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2860
_refine_ls_wR_factor_ref         0.3024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2854
_reflns_number_total             3460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01571d2.cif
_cod_data_source_block           shelx
_cod_database_code               7710939
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.289
_shelx_estimated_absorpt_t_max   0.493
_shelx_res_checksum              72183
_shelx_hkl_checksum              4038