Fine-Tuning of the Coordination Environment To Regulate the Magnetic Behavior in Solvent/Anion-Dependent Dy<sup>III</sup> Compounds: Synthesis, Structure, Magnetism, and Ab Initio Calculations.
Sun, Lin; Zhang, Sheng; Qiao, Chengfang; Chen, Sanping; Yin, Bing; Wang, Wenyuan; Wei, Qing; Xie, Gang; Gao, Shengli; Inorganic chemistry 55 (2016) 10587–10596; doi:10.1021/acs.inorgchem.6b01803

data_4348895
_publ_section_title
;
 Fine-Tuning of the Coordination Environment To Regulate the Magnetic
 Behavior in Solvent/Anion-Dependent Dy<sup>III</sup> Compounds:
 Synthesis, Structure, Magnetism, and Ab Initio Calculations.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10587
_journal_page_last               10596
_journal_paper_doi               10.1021/acs.inorgchem.6b01803
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C24 H28 Dy N10 O5, 3(Cl), 5(H2 O)'
_chemical_formula_sum            'C24 H38 Cl3 Dy N10 O10'
_chemical_formula_weight         895.49
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 95.306(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.984(4)
_cell_length_b                   14.545(4)
_cell_length_c                   16.819(4)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.29
_cell_volume                     3406.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9495
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.6763
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.075
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+18.2182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                3478
_reflns_number_total             3624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01803_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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        3406.3(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348895