A new family of [Cu(II)Ln(III)M(V)] heterotrimetallic complexes (Ln = La, Gd, Tb; M = Mo, W): model systems to probe exchange interactions and single-molecule magnet properties.
Visinescu, Diana; Alexandru, Maria-Gabriela; Madalan, Augustin M.; Jeon, Ie-Rang; Mathonière, Corine; Clérac, Rodolphe; Andruh, Marius; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7642–7649; doi:10.1039/c6dt00614k

data_7038774
_publ_section_title
;
 A new family of [Cu(II)Ln(III)M(V)] heterotrimetallic complexes (Ln = La,
 Gd, Tb; M = Mo, W): model systems to probe exchange interactions and
 single-molecule magnet properties.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7642
_journal_page_last               7649
_journal_paper_doi               10.1039/c6dt00614k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C26 H32 Cu Gd Mo N10 O11'
_chemical_formula_weight         977.34
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Photo-sensitive
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-02-12 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.978(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0079(2)
_cell_length_b                   26.4378(8)
_cell_length_c                   13.3118(3)
_cell_measurement_reflns_used    70811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.66
_cell_measurement_theta_min      2.19
_cell_volume                     3457.67(15)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42799
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.191
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  0.5741
_exptl_absorpt_correction_T_min  0.4660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1924
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0241P)^2^+0.0789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7735
_reflns_number_total             9042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00614k2.cif
_cod_data_source_block           mga8
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038773--7038775.cif.
;
_cod_database_code               7038774
_shelxl_version_number           2014-3
_shelx_res_checksum              96330