Magnetic anisotropy investigation on light lanthanide complexes.
Xu, Mei-Xing; Meng, Yin-Shan; Xiong, Jin; Wang, Bing-Wu; Jiang, Shang-Da; Gao, Song; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1966–1971; doi:10.1039/c7dt04351a

data_7045186
_publ_section_title
;
 Magnetic anisotropy investigation on light lanthanide complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1966
_journal_page_last               1971
_journal_paper_doi               10.1039/c7dt04351a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H38 Ce F9 N2 O6'
_chemical_formula_sum            'C34 H38 Ce F9 N2 O6'
_chemical_formula_weight         881.78
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-11-18 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                99.984(3)
_cell_angle_beta                 104.048(3)
_cell_angle_gamma                101.288(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5494(3)
_cell_length_b                   12.2844(6)
_cell_length_c                   17.9636(5)
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      27.4220
_cell_measurement_theta_min      3.6000
_cell_volume                     1949.93(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    2.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   19.0000   60.0000 93

  2 omega    3.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628  -38.0000  -60.0000 27

  3 omega  -13.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   38.0000  150.0000 102

  4 omega   40.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628  178.0000    0.0000 27

  5 omega  -98.00  -59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566  178.0000 -180.0000 39

  6 omega -105.00  -57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566 -178.0000   90.0000 48

  7 omega  -19.00   27.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5566  -99.0000  -60.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0785579000
_diffrn_orient_matrix_UB_12      0.0188459000
_diffrn_orient_matrix_UB_13      0.0087990000
_diffrn_orient_matrix_UB_21      -0.0044634000
_diffrn_orient_matrix_UB_22      0.0573595000
_diffrn_orient_matrix_UB_23      0.0103656000
_diffrn_orient_matrix_UB_31      0.0076479000
_diffrn_orient_matrix_UB_32      -0.0043529000
_diffrn_orient_matrix_UB_33      0.0395755000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         2.854
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0285P)^2^+1.2844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7265
_reflns_number_total             8919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04351a3.cif
_cod_data_source_block           161020_1
_cod_depositor_comments
'Adding full bibliography for 7045184--7045186.cif.'
_cod_original_cell_volume        1949.94(13)
_cod_database_code               7045186
_chemical_oxdiff_formula         'Ce1 C28 F13 H12 N2'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C1AA(H1AA), C0AA(H0AA), C19(H19), C28(H28), C34(H34), C37(H37),
 C46(H46), C48(H48), C60(H60), C63(H63)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C44(H44A,H44B,H44C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C78(H78A,
 H78B,H78C), C1(H1A,H1B,H1C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'