Stepwise Transformation of the Molecular Building Blocks in a Porphyrin-Encapsulating Metal-Organic Material
Zhenjie Zhang; Lukasz Wojtas; Mohamed Eddaoudi; Michael J. Zaworotko; Journal of the American Chemical Society 135 (2013) 5982–5985; doi:10.1021/ja4015666

data_4119632
_publ_section_title
;
 Stepwise Transformation of the Molecular Building Blocks in a
 Porphyrin-Encapsulating Metal-Organic Material
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5982
_journal_page_last               5985
_journal_paper_doi               10.1021/ja4015666
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C104 H64 Cd3 Cu2 N8 O24'
_chemical_formula_weight         2273.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.731(10)
_cell_angle_beta                 83.542(9)
_cell_angle_gamma                86.247(8)
_cell_formula_units_Z            1
_cell_length_a                   9.932(4)
_cell_length_b                   18.818(8)
_cell_length_c                   20.335(9)
_cell_measurement_temperature    228(2)
_cell_volume                     3768(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.2061
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15440
_diffrn_reflns_theta_full        54.38
_diffrn_reflns_theta_max         54.38
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    4.074
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_description       prism
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                4604
_reflns_number_total             8736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4015666_si_002.cif
_cod_data_source_block           zzp12cdcu8_1_0m
_cod_database_code               4119632