Photophysical investigation of near infrared emitting lanthanoid complexes incorporating tris(2-naphthoyl)methane as a new antenna ligand.
Abad Galán, Laura; Wada, Satoshi; Cameron, Lee; Sobolev, Alexandre N.; Hasegawa, Yasuchika; Zysman-Colman, Eli; Ogden, Mark I.; Massi, Massimiliano; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3768–3776; doi:10.1039/c8dt04749a

data_7048922
_publ_section_title
;
 Photophysical investigation of near infrared emitting lanthanoid
 complexes incorporating tris(2-naphthoyl)methane as a new antenna ligand.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3768
_journal_page_last               3776
_journal_paper_doi               10.1039/c8dt04749a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'2(C106 H75 Gd O11 S2), C2 H6 O S, 1.5(C2 H6 O, H2 O)'
_chemical_formula_sum            'C217 H168 Gd2 O26 S5'
_chemical_formula_weight         3666.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-11-02 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.738(2)
_cell_angle_beta                 75.704(2)
_cell_angle_gamma                85.603(2)
_cell_formula_units_Z            1
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_cell_length_b                   17.3707(5)
_cell_length_c                   20.7312(5)
_cell_measurement_reflns_used    20106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.887
_cell_measurement_theta_min      2.545
_cell_volume                     4596.5(2)
_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_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291813
_diffrn_orient_matrix_UB_12      0.0053248
_diffrn_orient_matrix_UB_13      0.0766134
_diffrn_orient_matrix_UB_21      -0.0200770
_diffrn_orient_matrix_UB_22      -0.0862993
_diffrn_orient_matrix_UB_23      0.0035165
_diffrn_orient_matrix_UB_31      0.1153793
_diffrn_orient_matrix_UB_32      -0.0209238
_diffrn_orient_matrix_UB_33      0.0001481
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            126377
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.345
_exptl_absorpt_coefficient_mu    5.708
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       plate
_exptl_crystal_F_000             1886
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         16220
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0750P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12817
_reflns_number_total             16220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04749a2.cif
_cod_data_source_block           mxm272la
_cod_depositor_comments
'Adding full bibliography for 7048921--7048926.cif.'
_cod_database_code               7048922
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              63793