The {Cu<sub>2</sub>I<sub>2</sub>} cluster bearing metal organic frameworks: crystal structures and fluorescence detecting performances towards cysteine and explosive molecules.
Jiang, Jiang; Li, Zi-Wei; Zhang, Zhi-Zhuan; Tan, Bin; Wu, Zhao-Feng; Huang, Xiao-Ying; Dalton transactions (Cambridge, England : 2003) 53 (2024) 706–714; doi:10.1039/d3dt03363e

data_7714598
_publ_section_title
;
 The {Cu<sub>2</sub>I<sub>2</sub>} cluster bearing metal organic
 frameworks: crystal structures and fluorescence detecting performances
 towards cysteine and explosive molecules.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              706
_journal_page_last               714
_journal_paper_doi               10.1039/d3dt03363e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C22.95 H22.99 Cu2 Eu I2 N4.78 O7.41'
_chemical_formula_weight         1017.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2050(6)
_cell_length_b                   8.7121(3)
_cell_length_c                   26.7542(10)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.6059
_cell_measurement_theta_min      3.0443
_cell_volume                     3768.9(2)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            108968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         31.394
_diffrn_reflns_theta_min         1.465
_diffrn_source                   'Advanced Light Source Beamline 12.2.1'
_exptl_absorpt_coefficient_mu    4.713
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       block
_exptl_crystal_F_000             1922
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         11507
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0247P)^2^+4.1778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10599
_reflns_number_total             11507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03363e2.cif
_cod_data_source_block           Eu-CuI-INA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'Difmap' was changed
to 'difmap' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714597--7714598.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714598
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              42720