Functionalizing the pore wall of chiral porous metal-organic frameworks by distinct -H, -OH, -NH2, -NO2, -COOH shutters showing selective adsorption of CO2, tunable photoluminescence, and direct white-light emission
Feng Luo; Ming-Sheng Wang; Pei-Xin Li; Guo-Cong Guo; Ming-Biao Luo; Gong-Ming Sun; Yu-Mei Song; Chem.Commun. 48 (2012) 5989–; doi:10.1039/c2cc32103c

data_7107833
_publ_section_title
;
 Functionalizing the pore wall of chiral porous metal-organic frameworks
 by distinct -H, -OH, -NH2, -NO2, -COOH shutters showing selective
 adsorption of CO2, tunable photoluminescence, and direct white-light
 emission
;
_journal_name_full               Chem.Commun.
_journal_page_first              5989
_journal_paper_doi               10.1039/c2cc32103c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C32 H21 N5 O8 Zn'
_chemical_formula_weight         668.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           181
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 64 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 64 2 2'
_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            6
_cell_length_a                   16.5597(12)
_cell_length_b                   16.5597(12)
_cell_length_c                   25.787(4)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.46
_cell_volume                     6124.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30408
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.00178(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3773
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                2529
_reflns_number_total             3773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32103c.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P6(4)22
_cod_database_code               7107833