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_7056496
_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         'C84 H56 N6 O7 Yb2, H2 O'
_chemical_formula_sum            'C84 H58 N6 O8 Yb2'
_chemical_formula_weight         1625.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                66.674(2)
_cell_angle_beta                 73.605(2)
_cell_angle_gamma                85.410(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4575(4)
_cell_length_b                   18.0686(6)
_cell_length_c                   18.4181(6)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.41
_cell_volume                     3063.77(19)
_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 0.948
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39313
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.540
_diffrn_reflns_theta_min         2.319
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.106
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6099
_refine_diff_density_max         2.386
_refine_diff_density_min         -2.940
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8037
_reflns_number_total             11958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01842h2.cif
_cod_data_source_block           1280SYMYb_0m_a
_cod_database_code               7056496
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              7707