A bifunctional cationic metal-organic framework based on unprecedented nonanuclear copper(ii) cluster for high dichromate and chromate trapping and highly efficient photocatalytic degradation of organic dyes under visible light irradiation.
Zheng, Tian-Rui; Qian, Lin-Lu; Li, Min; Wang, Zhi-Xiang; Li, Ke; Zhang, Ya-Qian; Li, Bao-Long; Wu, Bing; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9103–9113; doi:10.1039/c8dt01685b

data_7046617
_publ_section_title
;
 A bifunctional cationic metal-organic framework based on unprecedented
 nonanuclear copper(ii) cluster for high dichromate and chromate trapping
 and highly efficient photocatalytic degradation of organic dyes under
 visible light irradiation.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9103
_journal_page_last               9113
_journal_paper_doi               10.1039/c8dt01685b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C72 H84 Cl2 Cu9 N30 O18, 2(N1 O3)'
_chemical_formula_sum            'C72 H84 Cl2 Cu9 N32 O24'
_chemical_formula_weight         2424.47
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2018-03-24 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.438(4)
_cell_length_b                   18.438(4)
_cell_length_c                   18.792(4)
_cell_measurement_reflns_used    12525
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0958
_cell_volume                     5533(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
    Number of images: 210
               Slice: -90.0000 - 15.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 35.0703
              2theta: -20.0821
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0258
_diffrn_orient_matrix_UB_12      -0.0491
_diffrn_orient_matrix_UB_13      -0.0291
_diffrn_orient_matrix_UB_21      -0.0059
_diffrn_orient_matrix_UB_22      -0.0062
_diffrn_orient_matrix_UB_23      -0.0620
_diffrn_orient_matrix_UB_31      0.0449
_diffrn_orient_matrix_UB_32      0.0277
_diffrn_orient_matrix_UB_33      -0.0070
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.096
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             2454
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+5.2273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             3346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01685b2.cif
_cod_data_source_block           shelxl_CuitpClbdcNO3
_cod_depositor_comments          'Adding full bibliography for 7046617.cif.'
_cod_original_cell_volume        5532(2)
_cod_database_code               7046617
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.713
_diffrn_number_total             8320
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H1-O1
 0.85 with sigma of 0.02
 H2A-O2
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O4(0.25) O6(0.5) C16(0.5) O4A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14)
;
_shelx_res_checksum              55116
_shelx_fab_checksum              23578
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'