Slow magnetic relaxation in Ni-Ln (Ln = Ce, Gd, Dy) dinuclear complexes.
Vráblová, Anna; Tomás, Milagros; Falvello, Larry R.; Dlháň, Ľubor; Titiš, Ján; Černák, Juraj; Boča, Roman; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13943–13952; doi:10.1039/c9dt02122a

data_7700908
_publ_section_title
;
 Slow magnetic relaxation in Ni-Ln (Ln = Ce, Gd, Dy) dinuclear complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13943
_journal_page_last               13952
_journal_paper_doi               10.1039/c9dt02122a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H20 Ce Cl3 N2 Ni O5'
_chemical_formula_sum            'C18 H20 Ce Cl3 N2 Ni O5'
_chemical_formula_weight         649.54
_chemical_name_systematic
{(3-methoxy-2-oxidobenzylidene)ethylenediamine}-nickel(II)-trichlorido-aqua-cerium(III)
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-05-16 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   21.0732(12)
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_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.8260
_cell_measurement_theta_min      3.0620
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_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6159
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         3.653
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
dichroic red-orange and colourless
;
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0542P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4263
_reflns_number_total             6159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02122a2.cif
_cod_data_source_block           Ni-Ce_complex_1
_cod_depositor_comments
'Adding full bibliography for 7700908--7700910.cif.'
_cod_original_cell_volume        2170.18(18)
_cod_database_code               7700908
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              58583