Enhanced Fluorescence by Increasing Dimensionality: A Novel Three-Dimensional Luminescent Metal-Organic Framework with Rigidified Ligands
Lin, Yuhan; Yu, Liang; Wang, Hao; Li, Jing; CrystEngComm  (2020) –; doi:10.1039/D0CE01092H

data_7241162
_publ_section_title
;
 Enhanced Fluorescence by Increasing Dimensionality: A Novel
 Three-Dimensional Luminescent Metal-Organic Framework with Rigidified
 Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01092H
_journal_year                    2020
_chemical_formula_sum            'C36 H34 N2 O13 Zn3'
_chemical_formula_weight         898.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                81.7630(10)
_cell_angle_beta                 69.7180(10)
_cell_angle_gamma                73.4520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8105(2)
_cell_length_b                   11.8159(2)
_cell_length_c                   14.7854(3)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      72.3886
_cell_measurement_theta_min      3.9075
_cell_volume                     1852.96(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  mulilayer
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7200
_diffrn_reflns_theta_full        72.46
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_min         3.91
_diffrn_source                   'Ius 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+1.8915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                6802
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01092h2.cif
_cod_data_source_block           YL2_58_1C
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7241162
_shelx_res_checksum              81275