Photochemical cycloaddition on the pore surface of a porous coordination polymer impacts on the sorption behavior
Hiroshi Sato; Ryotaro Matsuda; Mohammad Hedayetullah Mir; Susumu Kitagawa; Chem.Commun. 48 (2012) 7919–; doi:10.1039/c2cc31083j

data_7108103
_publ_section_title
;
 Photochemical cycloaddition on the pore surface of a porous coordination
 polymer impacts on the sorption behavior
;
_journal_name_full               Chem.Commun.
_journal_page_first              7919
_journal_paper_doi               10.1039/c2cc31083j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C24 H23 N3 O6 Zn'
_chemical_formula_sum            'C24 H23 N3 O6 Zn'
_chemical_formula_weight         514.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                83.037(7)
_cell_angle_beta                 70.710(6)
_cell_angle_gamma                72.124(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3209(11)
_cell_length_b                   10.2037(16)
_cell_length_c                   13.366(2)
_cell_measurement_reflns_used    4356
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.62
_cell_volume                     1141.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_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      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8720
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.270
_refine_diff_density_min         -1.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.448
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                4159
_reflns_number_total             4558
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc31083j.txt
_cod_data_source_block           Photo_CID_bpe_OMe_DMF
_cod_original_cell_volume        1141.7(3)
_cod_database_code               7108103