Magnetic investigations over reversibly switched chiral (phthalocyaninato)(porphyrinato) dysprosium double-decker compounds.
Sun, Nana; Wang, Hailong; Liu, Tao; Qi, Dongdong; Jiang, Jianzhuang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1586–1590; doi:10.1039/c8dt04008g

data_7048470
_publ_section_title
;
 Magnetic investigations over reversibly switched chiral
 (phthalocyaninato)(porphyrinato) dysprosium double-decker compounds.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1586
_journal_page_last               1590
_journal_paper_doi               10.1039/c8dt04008g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C64 H36 Cl2 Dy0.5 N6 O2'
_chemical_formula_weight         1073.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-15 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.6950(2)
_cell_length_b                   21.7955(2)
_cell_length_c                   23.4279(5)
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.9755
_cell_measurement_theta_min      2.9296
_cell_volume                     11078.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.2275
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23435
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.040
_diffrn_reflns_theta_min         2.957
_exptl_absorpt_coefficient_mu    0.830
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             4360
_refine_diff_density_max         5.224
_refine_diff_density_min         -2.232
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details
;
 Flack x determined using 1653 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         12494
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1298P)^2^+8.8530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.2975
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.801
_reflns_number_gt                7106
_reflns_number_total             12494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04008g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7048469--7048471.cif.'
_cod_original_formula_sum        'C64 H36 Cl2 Dy0.50 N6 O2'
_cod_database_code               7048470
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68778