A series of Ln-p-chlorobenzoic acid‒terpyridine complexes: lanthanide contraction effects, supramolecular interactions and luminescent behavior
Carter, Korey P.; Pope, Simon J. A.; Cahill, Christopher L.; CrystEngComm 16 (2014) 1873–; doi:10.1039/c3ce42267d

data_7213682
_publ_section_title
;
 A series of Ln-p-chlorobenzoic acid--terpyridine complexes: lanthanide
 contraction effects, supramolecular interactions and luminescent behavior
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1873
_journal_paper_doi               10.1039/c3ce42267d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C72 H50 Cl6 N6 Nd2 O14'
_chemical_formula_weight         1724.36
_space_group_crystal_system      triclinic
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_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                85.263(2)
_cell_angle_beta                 85.703(2)
_cell_angle_gamma                71.627(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8762(14)
_cell_length_b                   13.3762(19)
_cell_length_c                   13.760(2)
_cell_measurement_reflns_used    25210
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.352
_cell_volume                     1716.9(4)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
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_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_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_R_equivalents  0.0637
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_number            25209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.199
_diffrn_reflns_theta_min         1.487
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       Plate
_exptl_crystal_F_000             858
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.576
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_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0406P)^2^+0.4454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             9391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce42267d.txt
_cod_data_source_block           Compound_2
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_cod_database_code               7213682
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