Homoleptic Lanthanide Triple-Deckers of 5,15-Diazaporphyrin with D2h Symmetry
Na Pan; Yongzhong Bian; Takamitsu Fukuda; Masaki Yokoyama; Renjie Li; Saburo Neya; Jianzhuang Jiang; Nagao Kobayashi; Inorganic Chemistry 43 (2004) 8242–8244; doi:10.1021/ic048744r

data_4312209
_publ_section_title
;
 Homoleptic Lanthanide Triple-Deckers of 5,15-Diazaporphyrin with D2h
 Symmetry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8242
_journal_page_last               8244
_journal_paper_doi               10.1021/ic048744r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C90 H104 Eu2 N18 O'
_chemical_formula_weight         1757.83
_chemical_name_common            'Eu2 N18 C90 H102 * H2 O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.559(4)
_cell_angle_beta                 77.806(4)
_cell_angle_gamma                68.619(4)
_cell_formula_units_Z            1
_cell_length_a                   12.795(4)
_cell_length_b                   13.124(4)
_cell_length_c                   14.338(4)
_cell_measurement_reflns_used    5014
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.126
_cell_measurement_theta_min      2.3
_cell_volume                     2185.0(11)
_computing_cell_refinement       'Rigaku Mercury'
_computing_data_collection       'Rigaku Mercury'
_computing_data_reduction        'Rigaku Mercury'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11280
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.783
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                6102
_reflns_number_total             7539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048744rsi20041112_032930.cif
_cod_data_source_block           EuDAP3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4312209