Two heterotrimetallic organic frameworks constructed using a functionalized Schiff base ligand: syntheses, structures and visible photocatalytic activities for the degradation of chlorophenols
Ma, Li; Du, Peng; Yang, Jin; Liu, Ying-Ying; Liu, Xiao-Li; Ma, Jian-Fang; RSC Adv. 6 (2016) 98611–; doi:10.1039/C6RA18817F

data_7226814
_publ_section_title
;
 Two heterotrimetallic organic frameworks constructed using a
 functionalized Schiff base ligand: syntheses, structures and visible
 photocatalytic activities for the degradation of chlorophenols
;
_journal_issue                   101
_journal_name_full               'RSC Adv.'
_journal_page_first              98611
_journal_paper_doi               10.1039/C6RA18817F
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C98 H132 Cd2 Fe2 N10 Na O38'
_chemical_formula_weight         2417.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2016-09-02 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.534(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.5760(19)
_cell_length_b                   12.4160(10)
_cell_length_c                   18.0940(10)
_cell_measurement_reflns_used    3639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1350
_cell_measurement_theta_min      3.4440
_cell_volume                     5389.5(7)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.844
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2506
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         12480
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2849
_reflns_number_gt                5800
_reflns_number_total             12480
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6ra18817f2.cif
_cod_data_source_block           Compound-1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7226814