Templated synthesis of a large and flexible covalent porphyrinic cage bearing orthogonal recognition sites
Julien Taesch; Valerie Heitz; Filip Topic; Kari Rissanen; Chem.Commun. 48 (2012) 5118–; doi:10.1039/c2cc31855e

data_7107715
_publ_section_title
;
 Templated synthesis of a large and flexible covalent porphyrinic cage
 bearing orthogonal recognition sites
;
_journal_name_full               Chem.Commun.
_journal_page_first              5118
_journal_paper_doi               10.1039/c2cc31855e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C200 H213 Cl15 N18 O21 Zn2'
_chemical_formula_weight         3903.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.306(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.835(3)
_cell_length_b                   27.126(2)
_cell_length_c                   22.4881(12)
_cell_measurement_reflns_used    15318
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     21867(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans + \w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_sigmaI/netI    0.2661
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40910
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         20049
_refine_ls_number_restraints     1031
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.3017
_refine_ls_R_factor_gt           0.1686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4118
_refine_ls_wR_factor_ref         0.4577
_reflns_number_gt                4735
_reflns_number_total             20049
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc31855e.txt
_cod_data_source_block           import
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C200 H213 N18 O21 Cl15 Zn2'
_cod_database_code               7107715