A new strategy to construct metal‒organic frameworks with ultrahigh chemical stability
Xu, Lei; Wang, Jintao; Xu, Yan; Zhang, Zaiyong; Lu, Ping; Fang, Min; Li, Shunli; Sun, Peipei; Liu, Hong-Ke; CrystEngComm 16 (2014) 8656–; doi:10.1039/C4CE01218F

data_7217665
_publ_section_title
;
 A new strategy to construct metal--organic frameworks with ultrahigh
 chemical stability
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8656
_journal_paper_doi               10.1039/C4CE01218F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C34 H28 Fe N13 O'
_chemical_formula_weight         690.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 114.528(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.734(5)
_cell_length_b                   11.967(5)
_cell_length_c                   12.461(5)
_cell_measurement_temperature    110(2)
_cell_volume                     1591.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1793P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2637
_reflns_number_gt                1753
_reflns_number_total             2767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01218f2.cif
_cod_data_source_block           lhk-12-5
_cod_depositor_comments          'Adding full bibliography for 7217665.cif.'
_cod_original_cell_volume        1591.9(12)
_cod_original_sg_symbol_H-M      p_1_21/n_1
_cod_database_code               7217665