Ligand-directed assembly of trinuclear and one-dimensional heterotrimetallic CuIILnIIIFeIIIcomplexes: unusual antiferromagnetic CuIIFeIIIcoupling via cyano bridges
Liu, Mei-Jiao; Hu, Kong-Qiu; Liu, Cai-Ming; Cui, Ai-Li; Kou, Hui-Zhong; New J. Chem. 40 (2016) 8643–; doi:10.1039/C6NJ01887D

data_7055734
_publ_section_title
;
 Ligand-directed assembly of trinuclear and one-dimensional
 heterotrimetallic CuIILnIIIFeIIIcomplexes: unusual antiferromagnetic
 CuIIFeIIIcoupling via cyano bridges
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8643
_journal_paper_doi               10.1039/C6NJ01887D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C56 H74 Cu2 Fe N14 O15 Y'
_chemical_formula_weight         1455.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-12 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0615(9)
_cell_length_b                   23.2526(9)
_cell_length_c                   26.6468(9)
_cell_measurement_reflns_used    7730
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.7090
_cell_measurement_theta_min      3.7990
_cell_volume                     13049.9(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            52074
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.819
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSPACK
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             6008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         15980
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+33.2183P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10502
_reflns_number_total             15980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01887d2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7055730--7055736.cif.'
_cod_database_code               7055734
_shelxl_version_number           2013-2
_shelx_res_checksum              70656