Double decker luminescent Ytterbium and Erbium SMMs with symmetric and asymmetric Schiff base ligands
Gholizadeh Dogaheh, Samira; Khanmohammadi, Hamid; Sañudo, E. Carolina; New J. Chem. 41 (2017) 10101–10111; doi:10.1039/C7NJ01842H

data_7056497
_publ_section_title
;
 Double decker luminescent Ytterbium and Erbium SMMs with symmetric and
 asymmetric Schiff base ligands
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              10101
_journal_page_last               10111
_journal_paper_doi               10.1039/C7NJ01842H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety
'2(C112 H72 N10 O14 Yb3), 2(C5 H7 N2), 11(C2 H3 N)'
_chemical_formula_sum            'C256 H191 N35 O28 Yb6'
_chemical_formula_weight         5243.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.535(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6388(8)
_cell_length_b                   25.3478(13)
_cell_length_c                   31.3489(16)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      2.39
_cell_volume                     10618.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)''
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_wavelength     1.5478
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.1454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50591
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         65.526
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    5.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-APEXII
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.656
_exptl_transmission_factor_min   0.369
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1458
_refine_ls_number_reflns         15182
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9483
_reflns_number_total             15182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01842h2.cif
_cod_data_source_block           1295SYMYbAPy_0m_a
_cod_database_code               7056497
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.4315
_shelx_estimated_absorpt_t_max   0.7451
_shelx_res_checksum              6133