Synthesis, spectroscopic characterisation and structure of the first chiral heteroleptic bis(phthalocyaninato) rare earth complexes
Bian, Yongzhong; Wang, Rongming; Jiang, Jianzhuang; Lee, Chi-Hang; Wang, Jinzhi; Ng, Dennis K. P.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1194–1195; doi:10.1039/b301139a

data_7113618
_publ_section_title
;
 Synthesis, spectroscopic characterisation and structure of the first
 chiral heteroleptic bis(phthalocyaninato) rare earth complexes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1194
_journal_page_last               1195
_journal_paper_doi               10.1039/b301139a
_journal_year                    2003
_chemical_formula_moiety         Eu(Pc)[Pc(OC5H11)4]
_chemical_formula_sum            'C85 H73 Cl3 Eu N16 O4'
_chemical_formula_weight         1640.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0430(10)
_cell_length_b                   17.4463(8)
_cell_length_c                   21.0430(10)
_cell_measurement_temperature    293(2)
_cell_volume                     7725.3(6)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51900
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.68577
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         18666
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                8441
_reflns_number_total             18666
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103644
_cod_data_source_file            b301139a.txt
_cod_data_source_block           Eu(Pc)[Pc(OC5H11)4]
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7113618