Supramolecular Assembly of Molecular Rare-Earth-3,5-Dichlorobenzoic Acid-2,2':6',2″-Terpyridine Materials: Structural Systematics, Luminescence Properties, and Magnetic Behavior.
Carter, Korey P.; Thomas, Kara E.; Pope, Simon J. A.; Holmberg, Rebecca J.; Butcher, Ray J.; Murugesu, Muralee; Cahill, Christopher L.; Inorganic chemistry 55 (2016) 6902–6915; doi:10.1021/acs.inorgchem.6b00408

data_4347619
_publ_section_title
;
 Supramolecular Assembly of Molecular Rare-Earth-3,5-Dichlorobenzoic
 Acid-2,2':6',2&#x2033;-Terpyridine Materials: Structural Systematics,
 Luminescence Properties, and Magnetic Behavior.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6902
_journal_page_last               6915
_journal_paper_doi               10.1021/acs.inorgchem.6b00408
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C114 H59 Cl24 N6 Nd4 O24.5'
_chemical_formula_weight         3332.43
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                75.230(11)
_cell_angle_beta                 68.990(11)
_cell_angle_gamma                79.714(12)
_cell_formula_units_Z            1
_cell_length_a                   12.8146(10)
_cell_length_b                   16.1805(12)
_cell_length_c                   16.6822(13)
_cell_measurement_reflns_used    78322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.670
_cell_measurement_theta_min      4.503
_cell_volume                     3107.8(5)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_number            14064
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.396
_diffrn_reflns_theta_min         1.308
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1629
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         14064
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+1.2836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12390
_reflns_number_total             14064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00408_si_002.cif
_cod_data_source_block           Complex_5
_cod_original_formula_sum        'C114 H59 Cl24 N6 Nd4 O24.50'
_cod_database_code               4347619
_shelx_res_checksum              3155
_shelx_hkl_checksum              36706