Iodine-templated assembly of unprecedented 3d-4f metal-organic frameworks as photocatalysts for hydrogen generation
Xiao-Li Hu; Chun-Yi Sun; Chao Qin; Xin-Long Wang; Hai-Ning Wang; En-Long Zhou; Wen-E Li; Zhong-Min Su; Chem.Commun. 49 (2013) 3564–; doi:10.1039/c3cc39173f

data_7109125
_publ_section_title
;
 Iodine-templated assembly of unprecedented 3d-4f metal-organic frameworks
 as photocatalysts for hydrogen generation
;
_journal_name_full               Chem.Commun.
_journal_page_first              3564
_journal_paper_doi               10.1039/c3cc39173f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C42 H36 Cu5 I8 N6 O34 Gd2'
_chemical_formula_sum            'C42 H36 Cu5 Gd2 I8 N6 O34'
_chemical_formula_weight         2816.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.811(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.390(2)
_cell_length_b                   13.575(3)
_cell_length_c                   22.512(5)
_cell_measurement_reflns_used    17773
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.70
_cell_volume                     3660.6(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0601
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17773
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    6.669
_exptl_absorpt_correction_T_max  0.2975
_exptl_absorpt_correction_T_min  0.2864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2598
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.228
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0669P)^2^+7.6163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                4882
_reflns_number_total             6422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39173f.txt
_cod_data_source_block           www3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7109125
_diffrn_reflns_av_uniti/neti     0.0719