Single-crystal-to-single-crystal post-synthetic modifications of three-dimensional LOFs (Ln = Gd, Eu): a way to modulate their luminescence and thermometric properties.
De Bellis, Jacopo; Bellucci, Luca; Bottaro, Gregorio; Labella, Luca; Marchetti, Fabio; Samaritani, Simona; Belli Dell'Amico, Daniela; Armelao, Lidia; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6030–6042; doi:10.1039/d0dt00449a

data_7704032
_publ_section_title
;
 Single-crystal-to-single-crystal post-synthetic modifications of
 three-dimensional LOFs (Ln = Gd, Eu): a way to modulate their
 luminescence and thermometric properties.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6030
_journal_page_last               6042
_journal_paper_doi               10.1039/d0dt00449a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C33 H26 Gd2 N6 O19, 3(C3 H4 N2), C H Cl3'
_chemical_formula_sum            'C43 H39 Cl3 Gd2 N12 O19'
_chemical_formula_weight         1448.71
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.1970(10)
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_cell_length_b                   14.8722(6)
_cell_length_c                   16.0462(6)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.00
_cell_volume                     2659.41(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            147951
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.004
_diffrn_reflns_theta_min         2.288
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_T_max  0.8567
_exptl_absorpt_correction_T_min  0.2064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS-2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.144
_refine_diff_density_max         2.654
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         15460
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+9.1357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12357
_reflns_number_total             15460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00449a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 

 Adding full bibliography for 7704030--7704032.cif.
;
_cod_database_code               7704032
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              51454