Dinuclear lanthanide complexes supported by a hybrid salicylaldiminato/calix[4]arene-ligand: synthesis, structure, and magnetic and luminescence properties of (HNEt<sub>3</sub>)[Ln<sub>2</sub>(HL)(L)] (Ln = Sm<sup>III</sup>, Eu<sup>III</sup>, Gd<sup>III</sup>, Tb<sup>III</sup>).
Ullmann, Steve; Hahn, Peter; Blömer, Laura; Mehnert, Anne; Laube, Christian; Abel, Bernd; Kersting, Berthold; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3893–3905; doi:10.1039/c9dt00292h

data_7049130
_publ_section_title
;
 Dinuclear lanthanide complexes supported by a hybrid
 salicylaldiminato/calix[4]arene-ligand: synthesis, structure, and
 magnetic and luminescence properties of
 (HNEt<sub>3</sub>)[Ln<sub>2</sub>(HL)(L)] (Ln = Sm<sup>III</sup>,
 Eu<sup>III</sup>, Gd<sup>III</sup>, Tb<sup>III</sup>).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3893
_journal_page_last               3905
_journal_paper_doi               10.1039/c9dt00292h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C37 H33 N O5.5'
_chemical_formula_weight         579.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2019-02-13 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.516(2)
_cell_length_b                   14.372(3)
_cell_length_c                   18.060(4)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      56.0
_cell_measurement_theta_min      6.0
_cell_volume                     2989.1(10)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    ' ORTEP 3 for Windows '
_computing_publication_material  ' POVRAY 3.1 for Windows '
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      181(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.980
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.093
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details
;
 Flack x determined using 1460 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.627
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0805P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3947
_reflns_number_total             5261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00292h2.cif
_cod_data_source_block           ip11748
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049130--7049132.cif.
;
_cod_original_formula_sum        'C37 H33 N O5.50'
_cod_database_code               7049130
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              16715