Mixed Tb/Dy coordination ladders based on tetra(carboxymethyl)thiacalix[4]arene: a new avenue towards luminescent molecular nanomagnets
Ovsyannikov, A. S.; Khariushin, I. V.; Solovieva, S. E.; Antipin, I. S.; Komiya, H.; Marets, N.; Tanaka, H.; Ohmagari, H.; Hasegawa, M.; Zakrzewski, J. J.; Chorazy, S.; Kyritsakas, N.; Hosseini, M. W.; Ferlay, S.; RSC Advances 10 (2020) 11755–11765; doi:10.1039/D0RA01263G

data_7240187
_publ_section_title
;
 Mixed Tb/Dy coordination ladders based on
 tetra(carboxymethyl)thiacalix[4]arene: a new avenue towards luminescent
 molecular nanomagnets
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              11755
_journal_page_last               11765
_journal_paper_doi               10.1039/D0RA01263G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C57 H74 N3 O15 S4 Tb, C3 H7 N O'
_chemical_formula_sum            'C60 H81 N4 O16 S4 Tb'
_chemical_formula_weight         1401.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-02-22 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                62.226(3)
_cell_angle_beta                 67.513(3)
_cell_angle_gamma                79.132(4)
_cell_formula_units_Z            2
_cell_length_a                   15.0160(17)
_cell_length_b                   15.9630(14)
_cell_length_c                   16.7660(16)
_cell_measurement_reflns_used    35000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     3285.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.913
_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  0.0558
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36284
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.217
_diffrn_reflns_theta_min         2.045
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         17822
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.5971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13668
_reflns_number_total             17822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01263g2.cif
_cod_data_source_block           e4395a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240187--7240188.cif.
;
_cod_database_code               7240187
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2014/6
_shelx_res_checksum              50959