Synthesis, crystal structures and magnetic properties of two heterometallic {Ln8Cr4} (Ln = Gd3+ and Tb3+) complexes with one-dimensional wave chain structure
Han, Ye-Min; Li, Ning-Fang; Yu, Yan-Zhao; Cao, Jia-Peng; Yang, Mu-Xiu; Hong, Ya-Lin; Kang, Run-Kun; Yuan, Peng; Xu, Yan; RSC Advances 10 (2020) 11365–11370; doi:10.1039/D0RA01524E

data_7240155
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of two
 heterometallic {Ln8Cr4} (Ln = Gd3+ and Tb3+) complexes with
 one-dimensional wave chain structure
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11365
_journal_page_last               11370
_journal_paper_doi               10.1039/D0RA01524E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C108 H124 Cr4 N18 O71 Tb8'
_chemical_formula_weight         4289.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                86.5570(10)
_cell_angle_beta                 80.0960(10)
_cell_angle_gamma                88.5620(10)
_cell_formula_units_Z            1
_cell_length_a                   13.7114(8)
_cell_length_b                   14.2047(8)
_cell_length_c                   20.6032(12)
_cell_measurement_reflns_used    7860
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.23
_cell_volume                     3945.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.989
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28601
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.005
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         13881
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0434P)^2^+9.6682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12454
_reflns_number_total             13881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01524e2.cif
_cod_data_source_block           tb-cr_sq
_cod_depositor_comments
'Adding full bibliography for 7240154--7240155.cif.'
_cod_database_code               7240155
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.632
_shelx_res_checksum              75534
_shelx_fab_checksum              18453