Solution-processable Yb/Er 2D-layered metallorganic frameworks with high NIR-emission quantum yields
Artizzu, Flavia; Atzori, Matteo; Liu, Jing; Mara, Dimitrije; Van Hecke, Kristof; Van Deun, Rik; Journal of Materials Chemistry C 7 (2019) 11207–; doi:10.1039/C9TC03698A

data_7237950
_publ_section_title
;
 Solution-processable Yb/Er 2D-layered metallorganic frameworks with high
 NIR-emission quantum yields
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11207
_journal_paper_doi               10.1039/C9TC03698A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C33 H36 Cl3 N3 O18 S6 Yb2'
_chemical_formula_sum            'C33 H36 Cl3 N3 O18 S6 Yb2'
_chemical_formula_weight         1407.44
_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   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-22 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                75.531(3)
_cell_angle_beta                 79.202(3)
_cell_angle_gamma                87.392(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4641(3)
_cell_length_b                   10.6052(3)
_cell_length_c                   13.0261(4)
_cell_measurement_reflns_used    12852
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      74.9830
_cell_measurement_theta_min      3.4720
_cell_volume                     1243.53(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      101(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23899
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.398
_diffrn_reflns_theta_min         3.564
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.152
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             686
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.052
_refine_diff_density_max         5.158
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0565
_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^)+(0.1068P)^2^+7.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4667
_reflns_number_total             5071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03698a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               7237950
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              76376