Octahedral Yb(III) complexes embedded in [CoIII(CN)6]-bridged coordination chains: combining sensitized near-infrared fluorescence with slow magnetic relaxation
Chorazy, Szymon; Rams, Michał; Wang, Junhao; Sieklucka, Barbara; Ohkoshi, Shin-ichi; Dalton Trans.  (2017) –; doi:10.1039/C7DT02239E

data_7043697
_publ_section_title
;
 Octahedral Yb(III) complexes embedded in [CoIII(CN)6]-bridged
 coordination chains: combining sensitized near-infrared fluorescence with
 slow magnetic relaxation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02239E
_journal_year                    2017
_chemical_formula_moiety         'C16 H14 Co N8 O4 Yb'
_chemical_formula_sum            'C16 H14 Co N8 O4 Yb'
_chemical_formula_weight         614.32
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-04-15T10:08:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-05-17 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.244(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5773(5)
_cell_length_b                   13.5743(6)
_cell_length_c                   8.8978(4)
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.416
_cell_measurement_theta_min      3.001
_cell_measurement_wavelength     0.71075
_cell_volume                     1043.37(14)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5073
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         3.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.289
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_preparation       ', Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.455
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1236
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.452
_refine_ls_R_factor_all          0.0114
_refine_ls_R_factor_gt           0.0105
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+5.4881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0421
_reflns_Friedel_coverage         0
_reflns_number_gt                1234
_reflns_number_total             1236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02239e2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1043.37(13)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7043697
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.708
_shelx_res_checksum              13461