Three N-H Functionalized Metal-Organic Frameworks with Selective CO2 Uptake, Dye Capture, and Catalysis.
Zhu, Yu; Wang, Yan-Mei; Zhao, Sheng-Yun; Liu, Pan; Wei, Chao; Wu, Yun-Long; Xia, Chang-Kun; Xie, Ji-Min; Inorganic chemistry 53 (2014) 7692–7699; doi:10.1021/ic5009895

data_4340345
_publ_section_title
;
 Three N-H Functionalized Metal-Organic Frameworks with Selective CO2
 Uptake, Dye Capture, and Catalysis.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7692
_journal_page_last               7699
_journal_paper_doi               10.1021/ic5009895
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C25 H29 N5 O9 Zn'
_chemical_formula_weight         608.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7566(14)
_cell_length_b                   23.183(5)
_cell_length_c                   17.755(4)
_cell_measurement_temperature    193(2)
_cell_volume                     2781.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.1298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8482
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2007)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.089
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1015
_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^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2797
_reflns_number_gt                2260
_reflns_number_total             4163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5009895_si_002.cif
_cod_data_source_block           d
_cod_depositor_comments
'Adding full bibliography for 4340343--4340345.cif.'
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4340345