Construction of Ni(II)Ln(III)M(III) (Ln = Gd(III), Tb(III); M = Fe(III), Cr(III)) clusters showing slow magnetic relaxations.
Chen, Chao; Liu, Yashu; Li, Ping; Zhou, Hongbo; Shen, Xiaoping; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20193–20199; doi:10.1039/c5dt03620h

data_1540406
_publ_section_title
;
 Construction of Ni(II)Ln(III)M(III) (Ln = Gd(III), Tb(III); M = Fe(III),
 Cr(III)) clusters showing slow magnetic relaxations.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20193
_journal_page_last               20199
_journal_paper_doi               10.1039/c5dt03620h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H18 Cr Gd N8 Ni O8, 0.651(C O), 2(O)'
_chemical_formula_sum            'C24.65 H18 Cr Gd N8 Ni O10.65'
_chemical_formula_weight         864.64
_chemical_name_systematic        NiGdCr
_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-2014/6
_audit_update_record
;
2015-05-19 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.071(3)
_cell_length_b                   12.139(2)
_cell_length_c                   21.735(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3300.8(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_molecular_graphics    'diamond 3.0'
_computing_publication_material  'diamond 3.0'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15133
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.015
_diffrn_reflns_theta_min         3.257
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption correction given as multi-scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             1692.5
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.560
_exptl_transmission_factor_min   0.520
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0429P)^2^+3.8543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5461
_reflns_number_total             6311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03620h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1540406--1540409.cif.'
_cod_database_code               1540406
_shelxl_version_number           2014/6
_shelx_res_checksum              26661