Interconversion between Pd3L2 trigonal prism and Pd6L8 cube via anion exchange: binding affinity of monoatomic vs. polyatomic anions
Lee, Haeri; Han, Jihun; Kim, Dongwon; Jung, Ok-Sang; Dalton Transactions  (2021) –; doi:10.1039/D1DT00859E

data_7708317
_publ_section_title
;
 Interconversion between Pd3L2 trigonal prism and Pd6L8 cube via anion
 exchange: binding affinity of monoatomic vs. polyatomic anions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT00859E
_journal_year                    2021
_chemical_formula_moiety
'C84 H60 Br6 N12 O12 Pd3, 2(C4 H8 O2), 5(C3 H7 N O)'
_chemical_formula_sum            'C107 H111 Br6 N17 O21 Pd3'
_chemical_formula_weight         2769.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-14 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.785(3)
_cell_length_b                   26.130(5)
_cell_length_c                   15.368(3)
_cell_measurement_reflns_used    40983
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.712
_cell_measurement_theta_min      3.008
_cell_volume                     5632(2)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         19136
_refine_ls_number_restraints     1911
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0703
_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^)+(0.1032P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                11705
_reflns_number_total             19136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00859e2.cif
_cod_data_source_block           2065306
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7708317
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.674
_shelx_res_checksum              56333
_shelx_hkl_checksum              61390
_shelx_fab_checksum              11274