Dynamically controlled one-pot synthesis of heterogeneous core-shell MOF single crystals using guest molecules
Lei Wang; Weiting Yang; Yangxue Li; Zhigang Xie; Wei Zhu; Zhong-Ming Sun; Chem.Commun. 50 (2014) 11653–; doi:10.1039/C4cc03588G

data_7115692
_publ_section_title
;
 Dynamically controlled one-pot synthesis of heterogeneous core-shell MOF
 single crystals using guest molecules
;
_journal_name_full               Chem.Commun.
_journal_page_first              11653
_journal_paper_doi               10.1039/C4cc03588G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C186 H102 In9 N30 O72 Ru2'
_chemical_formula_weight         5144.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   15.7780(13)
_cell_length_b                   15.7780(13)
_cell_length_c                   28.032(5)
_cell_measurement_temperature    296(2)
_cell_volume                     6043.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36766
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         0.73
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8184
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal-plate
_exptl_crystal_F_000             2533
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
A. L. Spek, J. Appl. Crystallogr., 2003, 36, 7-13.
A. L. Spek, Acta Crystallogr., 2009, D65, 148-155
;
_refine_diff_density_max         2.734
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+46.5908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                6643
_reflns_number_total             7988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03588g2-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        6043.5(12)
_cod_original_sg_symbol_H-M      P321
_cod_database_code               7115692