Construction of high-nuclear 4p‒4f heterometallic {Ln11Ge12} cluster-organic frameworks with high-sensitivity luminescence sensing of Fe3+ in aqueous solution
Li, Leilei; Cai, Bin; Pang, Donghui; Du, Xinxin; Yin, Xingliang; Wang, Huaiwei; Yang, Jie; Li, Dacheng; Dou, Jianmin; CrystEngComm  (2020) –; doi:10.1039/D0CE01493A

data_7241540
_publ_section_title
;
 Construction of high-nuclear 4p--4f heterometallic {Ln11Ge12}
 cluster-organic frameworks with high-sensitivity luminescence sensing of
 Fe3+ in aqueous solution
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01493A
_journal_year                    2020
_chemical_formula_sum            'C76 H111 Ge12 N16 Nd11 O84'
_chemical_formula_weight         5050.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-03 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.120(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.547(5)
_cell_length_b                   19.086(4)
_cell_length_c                   27.056(5)
_cell_measurement_reflns_used    13781
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8965
_cell_measurement_theta_min      2.500
_cell_volume                     13854(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.584
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.584
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34920
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.522
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    6.706
_exptl_absorpt_correction_T_max  0.3783
_exptl_absorpt_correction_T_min  0.3119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_description       block
_exptl_crystal_F_000             9580
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.475
_refine_diff_density_min         -2.032
_refine_diff_density_rms         0.308
_refine_ls_abs_structure_details
;
 Flack x determined using 4826 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1721
_refine_ls_number_reflns         20934
_refine_ls_number_restraints     4818
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.4228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.840
_reflns_Friedel_fraction_max     0.461
_reflns_number_gt                15131
_reflns_number_total             20934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01493a2.cif
_cod_data_source_block           L2
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7241540
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.320
_shelx_estimated_absorpt_t_max   0.378
_shelx_res_checksum              59505