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_4348135
_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 Er N4 O9'
_chemical_formula_weight         596.58
_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_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                   11.1520(2)
_cell_length_b                   11.1520(2)
_cell_length_c                   26.4830(4)
_cell_measurement_reflns_used    12822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.00
_cell_measurement_theta_min      4.53
_cell_volume                     2852.35(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_data_collection
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_data_reduction
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_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 8.0534
_diffrn_detector_type            'Eos CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle kappa-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.966
_diffrn_reflns_theta_min         4.578
_diffrn_source                   'SuperNova (Cu) Microfocus Source'
_exptl_absorpt_coefficient_mu    8.783
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       needle
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1783 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0186P)^2^+1.3864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3699
_reflns_number_total             3717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01010_si_002.cif
_cod_data_source_block           er_helix
_cod_original_cell_volume        2852.35(13)
_cod_database_code               4348135
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              43456
_shelx_hkl_checksum              86556