A new layer-stacked porous framework showing sorption selectivity for CO2 and luminescence
Yang, Hong-Yun; Li, Yong-Zhi; Shi, Wen-Juan; Hou, Lei; Wang, Yao-Yu; Zhu, Zhonghua; Dalton Trans.  (2017) –; doi:10.1039/C7DT02496G

data_7044011
_publ_section_title
;
 A new layer-stacked porous framework showing sorption selectivity for CO2
 and luminescence
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02496G
_journal_year                    2017
_chemical_formula_sum            'C26 H19 N10 O6 Zn3'
_chemical_formula_weight         763.62
_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
_audit_update_record
;
2017-07-09 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                78.056(2)
_cell_angle_beta                 69.652(2)
_cell_angle_gamma                79.849(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1420(15)
_cell_length_b                   12.5243(16)
_cell_length_c                   13.6323(17)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.58
_cell_volume                     1889.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10224
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.8606
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.228
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1966P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2643
_reflns_number_gt                5460
_reflns_number_total             7202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02496g2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7044011