Synthesis and characterization of rigid [2.2]paracyclophane‒porphyrin conjugates as scaffolds for fixed-distance bimetallic complexes
Knoll, Daniel M.; Wiesner, Thomas B.; Marschner, Stefan M.; Hassan, Zahid; Weis, Patrick; Kappes, Manfred; Nieger, Martin; Bräse, Stefan; RSC Advances 9 (2019) 30541–; doi:10.1039/C9RA07055A

data_7234201
_publ_section_title
;
 Synthesis and characterization of rigid [2.2]paracyclophane--porphyrin
 conjugates as scaffolds for fixed-distance bimetallic complexes
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              30541
_journal_paper_doi               10.1039/C9RA07055A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C60 H42 Cu N4'
_chemical_formula_sum            'C60 H42 Cu N4'
_chemical_formula_weight         882.51
_chemical_name_common
(5-(rac-4-[2.2]paracyclophanyl)phenyl)-10,15,20-triphenylporphyrinato)-copper(II)
_chemical_name_systematic
(5-(4-(1,4(1,4)-dibenzenacyclohexaphane-1^2^-yl)phenyl)-10,15,20-triphenylporphyrinato)-copper(II)
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-08 deposited with the CCDC.    2019-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.773(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4877(4)
_cell_length_b                   12.1950(3)
_cell_length_c                   18.7238(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      4.3
_cell_volume                     4219.40(18)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE with Photon100 detector'
_diffrn_measurement_method       'rotation in \f and \w, 0.5\%, shutterless'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.321
_diffrn_reflns_theta_min         2.391
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       plates
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8296
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0874P)^2^+2.4505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6021
_reflns_number_total             8296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra07055a2.cif
_cod_data_source_block           sb1048_hy
_cod_database_code               7234201
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              15149