Anion-dependent assembly of Dy complexes: structures and magnetic behaviors
Chen, Peng; Zhang, Meiqi; Sun, Wenbin; Li, Hongfeng; Zhao, Lang; Yan, Pengfei; CrystEngComm 17 (2015) 5066–; doi:10.1039/C5CE00925A

data_7220614
_publ_section_title
;
 Anion-dependent assembly of Dy complexes: structures and magnetic
 behaviors
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5066
_journal_paper_doi               10.1039/C5CE00925A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C18 H23 N6 Nd O9 S'
_chemical_formula_weight         643.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                86.142(3)
_cell_angle_beta                 87.700(3)
_cell_angle_gamma                76.628(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4831(4)
_cell_length_b                   10.3029(4)
_cell_length_c                   12.9928(5)
_cell_measurement_reflns_used    7344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9806
_cell_measurement_theta_min      3.1544
_cell_volume                     1231.83(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18389
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            rod
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.2792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                5808
_reflns_number_total             6393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00925a2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7220611--7220618.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220614