Spin Helicity in Chiral Lanthanide Chains.
Mihalcea, Ionut; Perfetti, Mauro; Pineider, Francesco; Tesi, Lorenzo; Mereacre, Valeriu; Wilhelm, Fabrice; Rogalev, Andrei; Anson, Christopher E.; Powell, Annie K.; Sessoli, Roberta; Inorganic chemistry 55 (2016) 10068–10074; doi:10.1021/acs.inorgchem.6b01010

data_4348136
_publ_section_title
;
 Spin Helicity in Chiral Lanthanide Chains.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10068
_journal_page_last               10074
_journal_paper_doi               10.1021/acs.inorgchem.6b01010
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C18 H13 Dy0.12 N4 O9 Y0.88'
_chemical_formula_weight         527.06
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual-space direct methods'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.1664(3)
_cell_length_b                   11.1664(3)
_cell_length_c                   26.5948(18)
_cell_measurement_reflns_used    12775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.24
_cell_volume                     2871.8(2)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24095
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.141
_diffrn_reflns_theta_min         0.766
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       needle
_exptl_crystal_F_000             1579
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1983 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                4315
_reflns_number_total             4421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01010_si_003.cif
_cod_data_source_block           IM-DyY-15
_cod_database_code               4348136
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              67093
_shelx_hkl_checksum              7394