Synthesis, structure, and magnetic properties of Dy~2~Co~2~L~10~(bipy)~2~ and Ln~2~Ni~2~L~10~(bipy)~2~, Ln = La, Gd, Tb, Dy, and Ho: slow magnetic relaxation in Dy~2~Co~2~L~10~(bipy)~2~ and Dy~2~Ni~2~L~10~(bipy)~2~
Zhao, Fang-Hua; Li, Hui; Che, Yun-Xia; Zheng, Ji-Min; Vieru, Veacheslav; Chibotaru, Liviu F.; Grandjean, Fernande; Long, Gary J.; Inorganic Chemistry 53 (2014) 9785–9799; doi:10.1021/ic501374q

data_4340972
_publ_section_title
;
 Synthesis, structure, and magnetic properties of Dy~2~Co~2~L~10~(bipy)~2~
 and Ln~2~Ni~2~L~10~(bipy)~2~, Ln = La, Gd, Tb, Dy, and Ho: slow magnetic
 relaxation in Dy~2~Co~2~L~10~(bipy)~2~ and Dy~2~Ni~2~L~10~(bipy)~2~
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9785
_journal_page_last               9799
_journal_paper_doi               10.1021/ic501374q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C90 H46 Cl20 Gd2 N4 Ni2 O20'
_chemical_formula_weight         2644.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 130.853(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.443(4)
_cell_length_b                   13.014(3)
_cell_length_c                   27.048(8)
_cell_measurement_reflns_used    36282
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.03
_cell_volume                     4910(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45956
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.6535
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+11.3846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                9111
_reflns_number_total             11115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501374q_si_001.cif
_cod_data_source_block           3Gd2Ni2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340970--4340975.cif.

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_cell_volume        4910(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4340972