Europium triple-decker complexes containing phthalocyanine and nitrophenyl-corrole macrocycles.
Lu, Guifen; Li, Jing; Jiang, Xiaoqin; Ou, Zhongping; Kadish, Karl M.; Inorganic chemistry 54 (2015) 9211–9222; doi:10.1021/acs.inorgchem.5b01713

data_4346579
_publ_section_title
;
 Europium triple-decker complexes containing phthalocyanine and
 nitrophenyl-corrole macrocycles.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9211
_journal_page_last               9222
_journal_paper_doi               10.1021/acs.inorgchem.5b01713
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C166 H184 Eu2 N22 O23'
_chemical_formula_weight         3159.27
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.870(6)
_cell_length_b                   23.020(5)
_cell_length_c                   24.010(5)
_cell_measurement_reflns_used    4289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      1.2
_cell_volume                     15569(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5148
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30367
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.02
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.300
_refine_diff_density_min         -3.664
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00055(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1937
_refine_ls_number_reflns         30367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.1198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+131.3040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2864
_refine_ls_wR_factor_ref         0.2935
_reflns_number_gt                28030
_reflns_number_total             30367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01713_si_002.cif
_cod_data_source_block           xx
_cod_original_cell_volume        15569(5)
_cod_original_sg_symbol_Hall     ' -P 2ybc  '
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4346579