Mixed-ligand lanthanide complexes supported by ditopic bis(imino-methyl)-phenol/calix[4]arene macrocycles: synthesis, structures, and luminescence properties of [Ln<sub>2</sub>(L<sup>2</sup>)(MeOH)<sub>2</sub>] (Ln = La, Eu, Tb, Yb).
Ullmann, Steve; Hahn, Peter; Mini, Parvathy; Tuck, Kellie L.; Kahnt, Axel; Abel, Bernd; Gutierrez Suburu, Matias E.; Strassert, Cristian A.; Kersting, Berthold; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11179–11191; doi:10.1039/d0dt02303e

data_7704957
_publ_section_title
;
 Mixed-ligand lanthanide complexes supported by ditopic
 bis(imino-methyl)-phenol/calix[4]arene macrocycles: synthesis,
 structures, and luminescence properties of
 [Ln<sub>2</sub>(L<sup>2</sup>)(MeOH)<sub>2</sub>] (Ln = La, Eu, Tb, Yb).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11179
_journal_page_last               11191
_journal_paper_doi               10.1039/d0dt02303e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C89 H88 N4 O13 Tb2'
_chemical_formula_weight         1739.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-25 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5534(3)
_cell_length_b                   33.1629(6)
_cell_length_c                   20.4530(4)
_cell_measurement_reflns_used    4361
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      3.02
_cell_volume                     9373.3(3)
_computing_cell_refinement       'STOE  software'
_computing_data_collection       'STOE  software'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    ' ORTEP  for Windows '
_computing_publication_material  ' POVRAY for Windows '
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE stadivari'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            117989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         3.293
_exptl_absorpt_coefficient_mu    7.771
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         17592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0862P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14074
_reflns_number_total             17592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02303e2.cif
_cod_data_source_block           tbsq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' 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 7704956--7704957.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704957
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.510
_shelx_res_checksum              68780