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_7213681
_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 O14 Pr2'
_chemical_formula_weight         1717.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.569(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.470(4)
_cell_length_b                   25.550(7)
_cell_length_c                   9.964(3)
_cell_measurement_reflns_used    37356
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.073
_cell_measurement_theta_min      4.389
_cell_volume                     3427.9(17)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36852
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.153
_diffrn_reflns_theta_min         1.512
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1712
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+2.9838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7136
_reflns_number_total             9445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce42267d.txt
_cod_data_source_block           Compound_1
_cod_original_cell_volume        3427.8(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213681
_shelxl_version_number           2013-4
_shelx_res_checksum              23108
_shelx_hkl_checksum              48494