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_4119633
_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 H62 Cd4 Cu N8 O24'
_chemical_formula_weight         2320.76
_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                88.702(15)
_cell_angle_beta                 84.514(15)
_cell_angle_gamma                85.703(13)
_cell_formula_units_Z            1
_cell_length_a                   9.915(8)
_cell_length_b                   18.650(14)
_cell_length_c                   20.341(16)
_cell_measurement_temperature    228(2)
_cell_volume                     3733(5)
_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 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27113
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.077
_exptl_absorpt_correction_T_max  0.9053
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       prism
_exptl_crystal_F_000             1155
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.539
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11996
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                8004
_reflns_number_total             11996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4015666_si_003.cif
_cod_data_source_block           zzp12cdcu16-n_0m
_cod_database_code               4119633