Structure, magnetic behavior, and anisotropy of homoleptic trinuclear lanthanoid 8-quinolinolate complexes.
Chilton, Nicholas F.; Deacon, Glen B.; Gazukin, Olga; Junk, Peter C.; Kersting, Berthold; Langley, Stuart K.; Moubaraki, Boujemaa; Murray, Keith S.; Schleife, Frederik; Shome, Mahasish; Turner, David R.; Walker, Julia A.; Inorganic chemistry 53 (2014) 2528–2534; doi:10.1021/ic402672m

data_4337808
_publ_section_title
;
 Structure, magnetic behavior, and anisotropy of homoleptic trinuclear
 lanthanoid 8-quinolinolate complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2528
_journal_page_last               2534
_journal_paper_doi               10.1021/ic402672m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C81 H54 Dy3 N9 O9, C3 H6 O, 0.75(C3 H6 O)'
_chemical_formula_sum            'C86.27 H64.54 Dy3 N9 O10.76'
_chemical_formula_weight         1886.83
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                83.78(3)
_cell_angle_beta                 78.86(3)
_cell_angle_gamma                83.49(3)
_cell_formula_units_Z            2
_cell_length_a                   12.313(3)
_cell_length_b                   16.612(3)
_cell_length_c                   18.099(4)
_cell_measurement_reflns_used    63106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.609
_cell_measurement_theta_min      1.151
_cell_volume                     3594.6(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63106
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.609
_diffrn_reflns_theta_min         1.151
_diffrn_source                   'MX1, Australian Synchrotron'
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       block
_exptl_crystal_F_000             1858.4
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.088
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         16492
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+8.7973P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14972
_reflns_number_total             16492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402672m_si_002.cif
_cod_data_source_block           JW59C
_cod_original_cell_volume        3594.7(13)
_cod_database_code               4337808
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.940
_shelxl_version_number           2013-2
_shelx_res_checksum              21052
_shelx_hkl_checksum              66747