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_4119634
_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            'C109.59 H64 Cu9 N8 O35.85'
_chemical_formula_weight         2638.23
_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                89.068(2)
_cell_angle_beta                 88.1190(10)
_cell_angle_gamma                85.215(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6580(7)
_cell_length_b                   18.4613(12)
_cell_length_c                   21.0920(14)
_cell_measurement_temperature    100(2)
_cell_volume                     4133.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76073
_diffrn_reflns_theta_full        15.35
_diffrn_reflns_theta_max         15.35
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9878
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_description       prism
_exptl_crystal_F_000             1325
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         16668
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0845P)^2^+16.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                13320
_reflns_number_total             16668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4015666_si_004.cif
_cod_data_source_block           p12-cu
_cod_database_code               4119634