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_7707445
_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         'C97 H65 Cl N8 O38 Rh2 Zr6'
_chemical_formula_sum            'C97 H53 Cl N8 O38 Rh2 Zr6'
_chemical_formula_weight         2727.06
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   42.262(8)
_cell_length_b                   42.262(8)
_cell_length_c                   16.951(2)
_cell_measurement_reflns_used    17653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.71
_cell_measurement_theta_min      2.08
_cell_volume                     26220(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_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_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            121519
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.159
_diffrn_reflns_theta_max         67.159
_diffrn_reflns_theta_min         2.414
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.61a (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    0.518
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4026
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.586
_refine_diff_density_min         -3.044
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         8665
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0964
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.3173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5711
_reflns_number_total             8665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00518a2.cif
_cod_data_source_block           aw523a
_cod_depositor_comments
'Adding full bibliography for 7707445--7707447.cif.'
_cod_original_cell_volume        26220(10)
_cod_database_code               7707445
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              3151