Single-Ion Magnetism in Seven-Coordinate YbIII Complexes with Distorted D5h Coordination Geometry
Wu, Dongqing; Shao, Dong; Wei, Xiaoqin; Shen, Fu-Xing; Shi, Le; Zhang, Yiquan; Wang, Xin-Yi; Dalton Trans.  (2017) –; doi:10.1039/C7DT02461D

data_7044100
_publ_section_title
;
 Single-Ion Magnetism in Seven-Coordinate YbIII Complexes with Distorted
 D5h Coordination Geometry
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02461D
_journal_year                    2017
_chemical_formula_sum            'C52 H55 Cl2 N12 O14 Yb'
_chemical_formula_weight         1316.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-05 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.277(2)
_cell_angle_beta                 102.900(2)
_cell_angle_gamma                115.093(2)
_cell_formula_units_Z            2
_cell_length_a                   13.650(2)
_cell_length_b                   15.010(2)
_cell_length_c                   16.825(2)
_cell_measurement_reflns_used    13029
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.64
_cell_volume                     2781.4(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25968
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.639
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_transmission_factor_max   0.6443
_exptl_transmission_factor_min   0.5631
_refine_diff_density_max         1.774
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         13029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0860P)^2^+4.4782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11204
_reflns_number_total             13029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02461d2.cif
_cod_data_source_block           Yb2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2781.4(7)
_cod_database_code               7044100
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.644
_shelx_res_checksum              173