Macrocyclic {3d-4f} SMMs as building blocks for 1D-polymers: selective bridging of 4f ions by use of an O-donor ligand.
Dhers, Sébastien; Feltham, Humphrey L. C.; Rouzières, Mathieu; Clérac, Rodolphe; Brooker, Sally; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18089–18093; doi:10.1039/c6dt03734h

data_7041057
_publ_section_title
;
 Macrocyclic {3d-4f} SMMs as building blocks for 1D-polymers: selective
 bridging of 4f ions by use of an O-donor ligand.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18089
_journal_page_last               18093
_journal_paper_doi               10.1039/c6dt03734h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C153 H144 Cu12 N28 O67 Tb4'
_chemical_formula_weight         4845.11
_chemical_name_systematic        'Compound 2'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.28540(10)
_cell_length_b                   22.9612(2)
_cell_length_c                   13.53520(10)
_cell_measurement_reflns_used    8565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3690
_cell_measurement_theta_min      3.8190
_cell_volume                     4108.54(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.751
_diffrn_reflns_theta_min         3.343
_exptl_absorpt_coefficient_mu    10.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scale3
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       Block
_exptl_crystal_F_000             2402
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.2214
_exptl_transmission_factor_min   0.6144
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0533P)^2^+67.5894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7884
_reflns_number_total             8565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03734h2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041057--7041058.cif.
;
_cod_database_code               7041057
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.221
_shelx_estimated_absorpt_t_max   0.614
_shelx_res_checksum              50909