Heterotrimetallic Organic Framework Assembled with FeIII/BaII/NaIand Schiff Base: Structure and Visible Photocatalytic Degradation of Chlorophenols
Wang, Hui-Hui; Yang, Jin; Liu, Ying-Ying; Song, Shuyan; Ma, Jian-Fang; Crystal Growth & Design 15 (2015) 4986–; doi:10.1021/acs.cgd.5b00925

data_4513612
_publ_section_title
;
 Heterotrimetallic Organic Framework Assembled with FeIII/BaII/NaIand
 Schiff Base: Structure and Visible Photocatalytic Degradation of
 Chlorophenols
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4986
_journal_paper_doi               10.1021/acs.cgd.5b00925
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C51 H51 Ba Fe2 N5 Na O17'
_chemical_formula_sum            'C51 H51 Ba Fe2 N5 Na O17'
_chemical_formula_weight         1278.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           22
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 2'
_symmetry_space_group_name_H-M   'F 2 2 2'
_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            16
_cell_length_a                   31.955(3)
_cell_length_b                   65.386(2)
_cell_length_c                   12.9570(16)
_cell_measurement_reflns_used    7970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2526
_cell_measurement_theta_min      3.1381
_cell_volume                     27072(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -89
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.687
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         15920
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2554
_reflns_number_gt                10735
_reflns_number_total             15920
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5b00925_si_002.cif
_cod_data_source_block           compound
_cod_depositor_comments          'Adding full bibliography for 4513612.cif.'
_cod_database_code               4513612