A Mono-Metallic Pd(II)-Cage Featuring Two Different Polar Binding Sites
Escobar, Luis; Villarón, David; Escudero, Eduardo Carmelo; Ballester, Pablo; Chemical Communications  (2018) –; doi:10.1039/C8CC09195A

data_7122722
_publ_section_title
;
 A Mono-Metallic Pd(II)-Cage Featuring Two Different Polar Binding Sites
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09195A
_journal_year                    2018
_chemical_formula_sum            'C117.75 H99.5 B2 Cl6.75 F8 N13.75 O4 Pd'
_chemical_formula_weight         2290.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-31 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.741(2)
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_cell_angle_gamma                102.553(2)
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_cell_length_b                   18.5908(5)
_cell_length_c                   23.1720(5)
_cell_measurement_reflns_used    25504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2380
_cell_measurement_theta_min      1.8560
_cell_volume                     5527.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXL-2018 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_solution    Sir2014
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_min         1.795
_diffrn_source                   'Microfocus rotating anode X-ray tube'
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_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
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_exptl_absorpt_correction_T_max  0.980
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             2354
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_refine_diff_density_max         0.835
_refine_diff_density_min         -1.074
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+2.0842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24628
_reflns_number_total             32488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09195a2.cif
_cod_data_source_block           DVS-TFM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5527.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C117.75 H99.50 B2 Cl6.75 F8 N13.75 O4 Pd'
_cod_database_code               7122722
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              63739
_shelx_hkl_checksum              5686