Enhancement of the fluorescence properties via introducing the tetraphenylethylene chromophores into a novel Mn–organic framework with a rare [Mn4(μ3-OH)2] cluster
Zhang, Jian-Wei; Li, Hui; Li, Jieqiong; Chen, Ya; Qu, Peng; Zhai, Quan-Guo; Dalton Transactions  (2021) –; doi:10.1039/D1DT03349B

data_7708793
_publ_section_title
;
 Enhancement of the fluorescence properties via introducing the
 tetraphenylethylene chromophores into a novel Mn--organic framework with
 a rare [Mn4(\m3-OH)2] cluster
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03349B
_journal_year                    2021
_chemical_formula_sum            'C30 H16 Mn2 O10'
_chemical_formula_weight         646.31
_chemical_name_systematic        SQNU-55
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.1333(11)
_cell_length_c                   12.5930(13)
_cell_measurement_reflns_used    5175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.38
_cell_volume                     4140.8(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15085
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.071
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         1.969
_exptl_absorpt_coefficient_mu    0.649
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.2286
_refine_ls_R_factor_gt           0.1493
_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^)+(0.0600P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3100
_refine_ls_wR_factor_ref         0.3491
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1725
_reflns_number_total             3659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03349b2.cif
_cod_data_source_block           i4m_a_sq
_cod_original_cell_volume        4140.8(7)
_cod_database_code               7708793
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52909
_shelx_hkl_checksum              74312
_shelx_fab_checksum              90373