Influence of Porphyrin Meso-attached Substituent on the SMM Behavior of Dysprosium(III) Double-deckers with Mixed Tetrapyrrole Ligands
Jiang, Jianzhuang; Cao, Wei; Wang, Kang; Zhang, Yuehong; Wang, Hailong; RSC Adv.  (2015) –; doi:10.1039/C4RA15762A

data_7219482
_publ_section_title
;
 Influence of Porphyrin Meso-attached Substituent on the SMM Behavior of
 Dysprosium(III) Double-deckers with Mixed Tetrapyrrole Ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15762A
_journal_year                    2015
_chemical_formula_sum            'C86 H46 Cl18 Dy N16'
_chemical_formula_weight         2103.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.425(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.811(2)
_cell_length_b                   16.9262(5)
_cell_length_c                   27.4218(15)
_cell_measurement_reflns_used    8388
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      63.9459
_cell_measurement_theta_min      3.0807
_cell_volume                     16903.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24694
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    10.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         6.186
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         13535
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1764P)^2^+218.4831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2608
_reflns_number_gt                11596
_reflns_number_total             13535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15762a2.cif
_cod_data_source_block           DyPcTCNPP
_cod_original_cell_volume        16902.8(14)
_cod_database_code               7219482