Exploring supramolecular assembly and luminescent behavior in a series of RE-p-chlorobenzoic acid-1,10-phenanthroline complexes
Carter, Korey P.; Zulato, Cecília H. F.; Cahill, Christopher L.; CrystEngComm 16 (2014) 10189–; doi:10.1039/C4CE01806K

data_7218277
_publ_section_title
;
 Exploring supramolecular assembly and luminescent behavior in a series of
 RE-p-chlorobenzoic acid-1,10-phenanthroline complexes
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              10189
_journal_paper_doi               10.1039/C4CE01806K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C66 H40 Cl6 Gd2 N4 O12'
_chemical_formula_weight         1608.22
_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
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 96.41(3)
_cell_angle_gamma                101.87(2)
_cell_formula_units_Z            1
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_cell_length_b                   11.8866(3)
_cell_length_c                   14.3488(4)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.534
_cell_measurement_theta_min      4.704
_cell_volume                     1540.3(4)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
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_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
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_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.919
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23098
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
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_diffrn_reflns_theta_max         30.357
_diffrn_reflns_theta_min         1.549
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       Plate
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0246P)^2^+0.1107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0539
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_reflns_number_gt                7505
_reflns_number_total             8534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01806k2.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
'Adding full bibliography for 7218273--7218283.cif.'
_cod_database_code               7218277
_shelxl_version_number           2013-4
_shelx_res_checksum              2907