Fine-tuning the magnetocaloric effect and SMMs behaviors of coplanar RE4 complexes by β-diketonate coligands
Gao, Hong-Ling; Wang, Ni-Ni; Wang, Wen-Min; Shen, Hai-Yun; Zhou, Xiao-Pu; Chang, Yi-Xin; Zhang, Ru-Xia; Cui, Jian-Zhong; Inorganic Chemistry Frontiers 4 (2017) 860–; doi:10.1039/C7QI00034K

data_4349672
_publ_section_title
;
 Fine-tuning the magnetocaloric effect and SMMs behaviors of coplanar RE4
 complexes by \b-diketonate coligands
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              860
_journal_paper_doi               10.1039/C7QI00034K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C154 H118 Er4 N14 O16 S6'
_chemical_formula_weight         3282.02
_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   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                77.179(7)
_cell_angle_beta                 70.291(7)
_cell_angle_gamma                76.535(7)
_cell_formula_units_Z            1
_cell_length_a                   15.1438(11)
_cell_length_b                   16.2441(15)
_cell_length_c                   16.6165(13)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3696.2(6)
_computing_cell_refinement
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_data_collection
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_data_reduction
; 
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
; 
Rigaku Xtalab P200
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47042
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         16664
_refine_ls_number_restraints     1088
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0964P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11145
_reflns_number_total             16664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00034k2.cif
_cod_data_source_block           shelx_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4349672
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.762
_shelx_res_checksum              92705
_shelx_fab_checksum              26988