Open clamshell dinuclear palladium(ii) complexes possessing out-of-plane anisotropy.
Yamamoto, Koji; Higuchi, Kazuki; Kuwata, Shigeki; Hayashi, Yoshihiro; Kawauchi, Susumu; Takata, Toshikazu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2781–2785; doi:10.1039/d0dt00323a

data_7703520
_publ_section_title
;
 Open clamshell dinuclear palladium(ii) complexes possessing out-of-plane
 anisotropy.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2781
_journal_page_last               2785
_journal_paper_doi               10.1039/d0dt00323a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H31 Cl N2 O6 Pd2, 0.75(C4 H8 O)'
_chemical_formula_sum            'C39 H37 Cl N2 O6.75 Pd2'
_chemical_formula_weight         889.98
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-09-20 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                73.184(11)
_cell_angle_beta                 76.622(12)
_cell_angle_gamma                74.112(12)
_cell_formula_units_Z            4
_cell_length_a                   12.641(3)
_cell_length_b                   13.964(3)
_cell_length_c                   21.656(5)
_cell_measurement_reflns_used    11396
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      7.00
_cell_volume                     3471.0(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42773
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/tetrahydrofuran'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.49
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     949
_refine_ls_number_reflns         15761
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0489P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8029
_reflns_number_total             15761
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0dt00323a2.cif
_cod_data_source_block           Pd227
_cod_depositor_comments
'Adding full bibliography for 7703519--7703520.cif.'
_cod_original_cell_volume        3470.9(13)
_cod_database_code               7703520
_shelx_res_checksum              77407