Single-molecule magnet of a tetranuclear dysprosium complex disturbed by a salen-type ligand and chloride counterions.
Luan, Fang; Liu, Tianqi; Yan, Pengfei; Zou, Xiaoyan; Li, Yuxin; Li, Guangming; Inorganic chemistry 54 (2015) 3485–3490; doi:10.1021/acs.inorgchem.5b00061

data_4346022
_publ_section_title
;
 Single-molecule magnet of a tetranuclear dysprosium complex disturbed by
 a salen-type ligand and chloride counterions.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3485
_journal_page_last               3490
_journal_paper_doi               10.1021/acs.inorgchem.5b00061
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
' C88 H96 Cl2 Ho4 N8 O18, 4(C H2 Cl2), 4(C H4 O), C O, 2(Cl)  '
_chemical_formula_sum            'C97 H120 Cl12 Ho4 N8 O23'
_chemical_formula_weight         2851.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 130.332(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.8921(5)
_cell_length_b                   16.5528(4)
_cell_length_c                   24.4805(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5526.9(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.377
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0572P)^2^+89.6873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                7466
_reflns_number_total             9721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00061_si_002.cif
_cod_data_source_block           lf3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5526.9(2)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        ' C97 H120 Cl12 Ho4 N8 O23  '
_cod_database_code               4346022