A sandwich-type tetrakis(phthalocyaninato) europium‒cadmium quadruple-decker complex: structural, spectroscopic, OFET, and gas sensing properties
Lu, Guang; Kong, Xia; Wang, Hailong; Chen, Yuxiang; Wei, Chuangyu; Chen, Yanli; Jiang, Jianzhuang; New Journal of Chemistry 43 (2019) 15763–; doi:10.1039/C9NJ03342D

data_7058826
_publ_section_title
;
 A sandwich-type tetrakis(phthalocyaninato) europium--cadmium
 quadruple-decker complex: structural, spectroscopic, OFET, and gas
 sensing properties
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15763
_journal_paper_doi               10.1039/C9NJ03342D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C320 H448 Cd Eu2 N32 S32'
_chemical_formula_weight         6185.32
_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-2018/3
_audit_update_record
;
2019-09-04 deposited with the CCDC.    2019-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                83.172(4)
_cell_angle_beta                 71.695(4)
_cell_angle_gamma                71.698(4)
_cell_formula_units_Z            2
_cell_length_a                   24.1643(10)
_cell_length_b                   25.1915(11)
_cell_length_c                   29.7014(12)
_cell_measurement_reflns_used    10831
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      72.1900
_cell_measurement_theta_min      3.6460
_cell_volume                     16292.9(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    Olex2
_computing_publication_material  SHELXTL-XCIF-2014/2
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXS-2014/2
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1627
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            105105
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_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
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_exptl_absorpt_coefficient_mu    5.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71338
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light brown'
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           fullcycle
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_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1071P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30833
_reflns_number_total             55384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03342d2.cif
_cod_data_source_block           44
_cod_depositor_comments          'Adding full bibliography for 7058826.cif.'
_cod_original_cell_volume        16293.0(13)
_cod_database_code               7058826
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              90414