Near-infrared emissive Er(iii) and Yb(iii) molecular nanomagnets in metal‒organic chains functionalized by octacyanidometallates(iv)
Jankowski, Robert; Zakrzewski, Jakub J.; Surma, Olga; Ohkoshi, Shin-ichi; Chorazy, Szymon; Sieklucka, Barbara; Inorganic Chemistry Frontiers 6 (2019) 2423–; doi:10.1039/C9QI00583H

data_4350063
_publ_section_title
;
 Near-infrared emissive Er(iii) and Yb(iii) molecular nanomagnets in
 metal--organic chains functionalized by octacyanidometallates(iv)
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2423
_journal_paper_doi               10.1039/C9QI00583H
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C104.60 H86 N26 O34 P4 W2 Yb2'
_chemical_formula_sum            'C104.6 H86 N26 O34 P4 W2 Yb2'
_chemical_formula_weight         3088.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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             2019-07-04T23:04:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-04 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.511(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1462(13)
_cell_length_b                   13.0441(17)
_cell_length_c                   42.861(5)
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.581
_cell_measurement_wavelength     0.71073
_cell_volume                     6225.7(13)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            24611
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.581
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.467
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3031
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.703
_refine_diff_density_min         -3.973
_refine_diff_density_rms         0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     796
_refine_ls_number_reflns         10952
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.1077
_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^)+(0.0001P)^2^+171.8254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1874
_reflns_Friedel_coverage         0
_reflns_number_gt                6996
_reflns_number_total             10952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00583h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C104.60 H86 N26 O34 P4 W2 Yb2'
_cod_database_code               4350063