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_7041058
_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            'C32 H32 Cu3 N9 O17 Tb'
_chemical_formula_weight         1164.20
_chemical_name_systematic        'Compound 1'
_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   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                91.742(5)
_cell_angle_beta                 93.680(5)
_cell_angle_gamma                106.816(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3774(12)
_cell_length_b                   10.9073(13)
_cell_length_c                   17.1427(19)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.24
_cell_volume                     1851.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Agilent supernova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21504
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.387
_exptl_absorpt_coefficient_mu    3.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scale3
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1150
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.863
_exptl_transmission_factor_min   0.649
_refine_diff_density_max         1.860
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+17.3353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6709
_reflns_number_total             7413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03734h2.cif
_cod_data_source_block           Compound_1
_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               7041058
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.867
_shelx_res_checksum              26068