Immobilization of Rh(I) precursor in a porphyrin metal-organic framework - turning on the catalytic activity.
Szczepkowska, Anna M.; Janeta, Mateusz; Siczek, Miłosz; Tylus, Włodzimierz; Trzeciak, Anna M.; Bury, Wojciech; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9051–9058; doi:10.1039/d1dt00518a

data_7707447
_publ_section_title
;
 Immobilization of Rh(I) precursor in a porphyrin metal-organic framework
 - turning on the catalytic activity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9051
_journal_page_last               9058
_journal_paper_doi               10.1039/d1dt00518a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C219 H124 Cl3 N12 O35 Rh3 Zr6, 28(H2 O)'
_chemical_formula_sum            'C219 H124 Cl3 N12 O62 Rh3 Zr6'
_chemical_formula_weight         4877.99
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.388(3)
_cell_length_b                   25.388(3)
_cell_length_c                   25.388(3)
_cell_measurement_reflns_used    21757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.78
_cell_measurement_theta_min      1.8
_cell_volume                     16364(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.794
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.495
_exptl_crystal_description       plate
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1571P)^2^+27.5877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.3109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2867
_reflns_number_total             3663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00518a2.cif
_cod_data_source_block           aww392a
_cod_depositor_comments
'Adding full bibliography for 7707445--7707447.cif.'
_cod_original_cell_volume        16364(6)
_cod_original_formula_sum        'C219 H124.00 Cl3 N12 O62 Rh3 Zr6'
_cod_database_code               7707447
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              39164