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_7048471
_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            'C94 H34 Cl4 Dy0.5 N6 O2'
_chemical_formula_weight         1502.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            4
_cell_length_a                   21.7576(4)
_cell_length_b                   21.4063(5)
_cell_length_c                   15.2756(3)
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.9711
_cell_measurement_theta_min      2.9595
_cell_volume                     7114.6(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 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26608
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.965
_exptl_absorpt_coefficient_mu    0.742
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details
;
 Flack x determined using 4057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(5)
_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     948
_refine_ls_number_reflns         12552
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0853
_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^)+(0.1686P)^2^+18.6442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2444
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10669
_reflns_number_total             12552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04008g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7048469--7048471.cif.'
_cod_original_formula_sum        'C94 H34 Cl4 Dy0.50 N6 O2'
_cod_database_code               7048471
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67573