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_7707446
_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         'C56 H36 N4 O12 Rh2, 0.3(C H Cl3)'
_chemical_formula_sum            'C56.3 H36.3 Cl0.9 N4 O12 Rh2'
_chemical_formula_weight         1198.52
_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
_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                 104.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.301(2)
_cell_length_b                   29.369(6)
_cell_length_c                   10.680(2)
_cell_measurement_reflns_used    1628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      3.24
_cell_volume                     3122.7(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection
'CrysAlis CCD 1.171.13(Oxford Diffraction ,2003)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond, Crystal Impact'
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'KUMA KM4  with Sapphire CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2437
_diffrn_reflns_av_unetI/netI     0.2932
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20754
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.906
_diffrn_reflns_theta_min         2.774
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       needle
_exptl_crystal_F_000             1207
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.468
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2728
_refine_ls_R_factor_gt           0.1312
_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^)+(0.1790P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3121
_refine_ls_wR_factor_ref         0.4174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2486
_reflns_number_total             6938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00518a2.cif
_cod_data_source_block           aww516a
_cod_depositor_comments
'Adding full bibliography for 7707445--7707447.cif.'
_cod_original_cell_volume        3122.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C56.30 H36.30 Cl0.90 N4 O12 Rh2'
_cod_database_code               7707446
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              14795