Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions.
Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko; Faraday discussions 225 (2021) 197–209; doi:10.1039/d0fd00019a

data_1557772
_publ_section_title
;
 Face-selective adsorption of a prochiral compound on the chiral
 pore-surface of a metal-macrocycle framework (MMF) directed towards
 stereoselective reactions.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              197
_journal_page_last               209
_journal_paper_doi               10.1039/d0fd00019a
_journal_volume                  225
_journal_year                    2021
_chemical_formula_moiety
'2(C42 H42 Cl6 N6 Pd3), 0.752(C8 H7 O2), 3(C2 H3 N), 1.236(O)'
_chemical_formula_sum            'C95.93 H98.19 Cl12 N15 O2.74 Pd6'
_chemical_formula_weight         2568.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-27 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.0232(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.5269(16)
_cell_length_b                   51.758(4)
_cell_length_c                   14.2813(12)
_cell_measurement_reflns_used    23294
_cell_measurement_temperature    94
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      3.00
_cell_volume                     14431(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      94
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            93644
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5122.76
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         25302
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1187
_refine_ls_shift/su_max          0.038
_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          0.3220
_refine_ls_wR_factor_ref         0.3931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12006
_reflns_number_total             25302
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0fd00019a1.cif
_cod_data_source_block           HAP@MMF
_cod_depositor_comments
'Adding full bibliography for 1557771--1557774.cif.'
_cod_database_code               1557772
_shelx_res_checksum              28569