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_4119635
_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 H66 Cd5 N8 O25'
_chemical_formula_weight         2389.65
_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                89.269(7)
_cell_angle_beta                 84.180(7)
_cell_angle_gamma                88.402(6)
_cell_formula_units_Z            1
_cell_length_a                   10.027(3)
_cell_length_b                   18.420(5)
_cell_length_c                   20.577(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3779.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0845
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32262
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    5.977
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_description       prism
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.013
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12374
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                9049
_reflns_number_total             12374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4015666_si_005.cif
_cod_data_source_block           zzp12_0m
_cod_database_code               4119635