Smaller than a nanoparticle with the design of discrete polynuclear molecular complexes displaying near-infrared to visible upconversion.
Zare, Davood; Suffren, Yan; Guénée, Laure; Eliseeva, Svetlana V.; Nozary, Homayoun; Aboshyan-Sorgho, Lilit; Petoud, Stéphane; Hauser, Andreas; Piguet, Claude; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2529–2540; doi:10.1039/c4dt02336f

data_7032949
_publ_section_title
;
 Smaller than a nanoparticle with the design of discrete polynuclear
 molecular complexes displaying near-infrared to visible upconversion.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2529
_journal_page_last               2540
_journal_paper_doi               10.1039/c4dt02336f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C153 H128 Er Ga2 N33, 9(C F3 O3 S), 35.5(C2 H3 N)'
_chemical_formula_sum            'C242 H235.5 Er F27 Ga2 N68.5 O27 S9'
_chemical_formula_weight         5643.73
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.3602(5)
_cell_length_b                   61.334(2)
_cell_length_c                   26.7917(3)
_cell_measurement_reflns_used    32135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.6235
_cell_measurement_theta_min      2.6421
_cell_volume                     47657.8(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -65
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            147871
_diffrn_reflns_theta_full        61.71
_diffrn_reflns_theta_max         61.71
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             23200
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.089
_platon_squeeze_details
;
;
_refine_diff_density_max         3.045
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.444
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3940
_refine_ls_number_reflns         70625
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.445
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1300
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3162
_reflns_number_gt                36014
_reflns_number_total             70625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02336f2.cif
_cod_data_source_block           16
_cod_depositor_comments
'Adding full bibliography for 7032949--7032950.cif.'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7032949