Elucidating the Magnetic Anisotropy and Relaxation Dynamics of Low-Coordinate Lanthanide Compounds.
Zhang, Peng; Jung, Julie; Zhang, Li; Tang, Jinkui; Le Guennic, Boris; Inorganic chemistry 55 (2016) 1905–1911; doi:10.1021/acs.inorgchem.5b02792

data_4347145
_publ_section_title
;
 Elucidating the Magnetic Anisotropy and Relaxation Dynamics of
 Low-Coordinate Lanthanide Compounds.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1905
_journal_page_last               1911
_journal_paper_doi               10.1021/acs.inorgchem.5b02792
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C30 H78 Cl Er Li N3 O3 Si6'
_chemical_formula_weight         907.14
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.6210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.585(2)
_cell_length_b                   16.1129(9)
_cell_length_c                   25.0947(14)
_cell_measurement_reflns_used    8411
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.17
_cell_volume                     11058.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31794
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.356
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.252
_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     424
_refine_ls_number_reflns         9764
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1436P)^2^+19.3959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                7432
_reflns_number_total             9764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02792_si_002.cif
_cod_data_source_block           4-Er
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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_original_cell_volume        11058.8(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4347145