A smart porphyrin cage for recognizing azide anions
Jianhong Zhang; Yongjun Li; Wenlong Yang; Sui-Wai Lai; Chunjie Zhou; Huibiao Liu; Chi-Ming Che; Yuliang Li; Chem.Commun. 48 (2012) 3602–; doi:10.1039/c2cc17270d

data_7107519
_publ_section_title
;
 A smart porphyrin cage for recognizing azide anions
;
_journal_name_full               Chem.Commun.
_journal_page_first              3602
_journal_paper_doi               10.1039/c2cc17270d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C114 H78 N22 O4 Zn2'
_chemical_formula_weight         1950.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.032(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.780(4)
_cell_length_b                   29.572(9)
_cell_length_c                   28.775(9)
_cell_measurement_reflns_used    29262
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      1.38
_cell_volume                     12528(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            111315
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.8117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The unit cell contains some acetone, methanol and THF molecules which have been
treated as a diffuse conteibution to the scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         22726
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                17480
_reflns_number_total             22726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17270d.txt
_cod_data_source_block           sa1294
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7107519