Co-crystallized fullerene and a mixed (phthalocyaninato)(porphyrinato) dysprosium double-decker SMM
Wang, Hailong; Qian, Kang; Qi, Dongdong; Cao, Wei; Wang, Kang; Gao, Song; Jiang, Jianzhuang; Chemical Science 5 (2014) 3214–; doi:10.1039/c4sc00694a

data_1514361
_publ_section_title
;
 Co-crystallized fullerene and a mixed (phthalocyaninato)(porphyrinato)
 dysprosium double-decker SMM
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3214
_journal_paper_doi               10.1039/c4sc00694a
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C220 H60 Cl8 Dy N12 O0'
_chemical_formula_weight         3316.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           orthorhombic
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3998(2)
_cell_length_b                   28.3596(3)
_cell_length_c                   24.7203(2)
_cell_measurement_reflns_used    21731
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      61.0787
_cell_measurement_theta_min      3.0963
_cell_volume                     13600.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83372
_diffrn_reflns_theta_full        62.00
_diffrn_reflns_theta_max         62.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.986
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.424
_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            black
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2580
_refine_ls_number_reflns         21374
_refine_ls_number_restraints     1722
_refine_ls_restrained_S_all      11.564
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1191
_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^)+(0.0240P)^2^+359.6896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2610
_reflns_number_gt                19598
_reflns_number_total             21374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00694a2.cif
_cod_data_source_block           111106b
_cod_depositor_comments
'Adding full bibliography for 1514359--1514361.cif.'
_cod_original_sg_symbol_Hall     ' -P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               1514361