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_7704031
_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         'C18 H20 N2 O11 Gd, C H Cl3'
_chemical_formula_sum            'C19 H21 Cl3 Gd N2 O11'
_chemical_formula_weight         716.98
_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                97.296(3)
_cell_angle_beta                 111.893(3)
_cell_angle_gamma                101.042(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6393(13)
_cell_length_b                   11.1570(13)
_cell_length_c                   11.7912(15)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.96
_cell_measurement_theta_min      2.47
_cell_volume                     1244.0(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34357
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         3.007
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.6510
_exptl_absorpt_correction_T_min  0.4136
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS-2016/2'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       Prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.290
_refine_diff_density_max         3.257
_refine_diff_density_min         -2.408
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0327P)^2^+14.8482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4645
_reflns_number_total             5094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00449a2.cif
_cod_data_source_block           shelx_CCDC1
_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_original_formula_sum        'C19 H21 Cl3 N2 O11 Gd'
_cod_database_code               7704031
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.472
_shelx_res_checksum              37757