Multi-functional metal‒organic frameworks based on H4mdip: Crystal structure, photoluminescence, selective ion-exchange and catalysis
Xiong, Shunshun; Li, Shujuan; Wang, Sujing; Wang, Zhiyong; CrystEngComm 13 (2011) 7236–; doi:10.1039/c1ce05751k

data_7206819
_publ_section_title
;
 Multi-functional metal--organic frameworks based on H4mdip: Crystal
 structure, photoluminescence, selective ion-exchange and catalysis
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              7236
_journal_paper_doi               10.1039/c1ce05751k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C69 H51 Co4 N7 O18'
_chemical_formula_weight         1501.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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            3
_cell_length_a                   19.8876(4)
_cell_length_b                   19.8876(4)
_cell_length_c                   19.1704(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6566.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19457
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.7831
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2298
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         11628
_refine_ls_number_restraints     653
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0732
_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^)+(0.1507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                9029
_reflns_number_total             11628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05751k.txt
_cod_data_source_block           x0477-1
_cod_original_sg_symbol_H-M      P32
_cod_database_code               7206819