Targeted functionalisation of a hierarchically-structured porous coordination polymer crystal enhances its entire function
Kenji Hirai; Shuhei Furukawa; Mio Kondo; Mikhail Meilikhov; Yoko Sakata; Osami Sakata; Susumu Kitagawa; Chem.Commun. 48 (2012) 6472–; doi:10.1039/c2cc31421e

data_7107936
_publ_section_title
;
 Targeted functionalisation of a hierarchically-structured porous
 coordination polymer crystal enhances its entire function
;
_journal_name_full               Chem.Commun.
_journal_page_first              6472
_journal_paper_doi               10.1039/c2cc31421e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C22 H22 N4 O8 Zn2'
_chemical_formula_sum            'C22 H22 N4 O8 Zn2'
_chemical_formula_weight         601.20
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   10.9681(9)
_cell_length_b                   10.9681(9)
_cell_length_c                   9.7190(10)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    223
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      1.86
_cell_volume                     1169.19(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10813
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             306.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1147
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1904P)^2^+1.7239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                923
_reflns_number_total             1147
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc31421e.txt
_cod_data_source_block           ZnJ_abdc_dabco
_cod_original_cell_volume        1169.19(19)
_cod_database_code               7107936