Isomerization of a lanthanide complex using a humming top guest template: a solid-to-solid reaction
Mills, Michelle B.; Hollingshead, Andrew G.; Maahs, Adam C.; Soldatov, Dmitriy V.; Preuss, Kathryn E.; CrystEngComm 17 (2015) 7816–; doi:10.1039/C5CE01680K

data_7223168
_publ_section_title
;
 Isomerization of a lanthanide complex using a humming top guest template:
 a solid-to-solid reaction
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7816
_journal_paper_doi               10.1039/C5CE01680K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C27 H9 Br2 Ce F18 N6 O6 S4'
_chemical_formula_sum            'C27 H9 Br2 Ce F18 N6 O6 S4'
_chemical_formula_weight         1283.58
_chemical_name_common            '[Ce(hfac)3(BrPyDTDA)2]'
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-07-27 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3502(15)
_cell_angle_gamma                90
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.393
_diffrn_reflns_theta_min         3.439
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       prism
_exptl_crystal_F_000             2460
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.549
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         15668
_refine_ls_number_restraints     954
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0686P)^2^+16.0126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14216
_reflns_number_total             15668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01680k2.cif
_cod_data_source_block           shelx
_cod_database_code               7223168
_shelx_estimated_absorpt_t_min   0.242
_shelx_estimated_absorpt_t_max   0.282
_shelxl_version_number           2013-4
_shelx_res_checksum              11749