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_7220611
_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            'C47 H60 N8 Nd3 O19.5'
_chemical_formula_weight         1481.75
_chemical_name_systematic
; 
 ? 
;
_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                112.788(3)
_cell_angle_beta                 97.045(3)
_cell_angle_gamma                90.308(3)
_cell_formula_units_Z            4
_cell_length_a                   17.0393(6)
_cell_length_b                   17.8176(6)
_cell_length_c                   20.2468(7)
_cell_measurement_reflns_used    4422
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      3.18
_cell_volume                     5614.9(4)
_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 0.990
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49215
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.7113
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
The unit cell contains two methanol molecules which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by squeeze/platon.
;
_refine_diff_density_max         4.991
_refine_diff_density_min         -3.331
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         25386
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1187P)^2^+51.2080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                18500
_reflns_number_total             25386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00925a2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7220611--7220618.cif.'
_cod_original_cell_volume        5614.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47 H60 N8 Nd3 O19.50'
_cod_database_code               7220611