Efficient near-infrared emission of a Ytterbium(iii) compound with a green light rhodamine donor
Huang, Wei; Wu, Dayu; Guo, Dong; Zhu, Xiang; He, Cheng; Meng, Qingjin; Duan, Chunying; Dalton Transactions  (2009) 2081–2084; doi:10.1039/b820131e

data_7000790
_publ_section_title
;
 Efficient near-infrared emission of a Ytterbium(iii) compound with a
 green light rhodamine donor
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2081
_journal_page_last               2084
_journal_paper_doi               10.1039/b820131e
_journal_year                    2009
_chemical_formula_moiety         Yb(C36H33N5O3)2Cl.(H2O)10
_chemical_formula_sum            'C72 H86 Cl Gd N10 O16'
_chemical_formula_weight         1540.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.9810(10)
_cell_angle_beta                 98.5580(10)
_cell_angle_gamma                104.8400(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5115(9)
_cell_length_b                   16.1745(11)
_cell_length_c                   20.393(2)
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      2.22
_cell_volume                     3772.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         13116
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                7749
_reflns_number_total             13116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820131e.txt
_cod_data_source_block           gd1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3772.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000790