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_7700909
_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 Cl3 Gd N2 Ni O5'
_chemical_formula_sum            'C18 H20 Cl3 Gd N2 Ni O5'
_chemical_formula_weight         666.67
_chemical_name_systematic
{(3-methoxy-2-oxidobenzylidene)ethylenediamine}-nickel(II)-trichlorido-aqua-gadolinium(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
_cell_angle_beta                 92.216(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0236(3)
_cell_length_b                   14.3753(9)
_cell_length_c                   20.9662(13)
_cell_measurement_reflns_used    1050
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.2040
_cell_measurement_theta_min      3.4210
_cell_volume                     2115.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1086
_diffrn_reflns_av_unetI/netI     0.1548
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.230
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
pale pink
;
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2084
_reflns_number_total             3716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02122a2.cif
_cod_data_source_block           Ni-Gd_complex_2
_cod_depositor_comments
'Adding full bibliography for 7700908--7700910.cif.'
_cod_database_code               7700909
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              97611