Syntheses, Structures, and Magnetic Properties of seven-coordinate Lanthanide Porphyrinate or Phthalocyaninate Complexes with Kläui's Tripodal Ligand
Feng Gao; Min-Xia Yao; Yu-Yang Li; Yi-Zhi Li; You Song; Jing-Lin Zuo; Inorganic Chemistry 52 (2013) 6407–6416; doi:10.1021/ic400245n

data_4335019
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of seven-coordinate
 Lanthanide Porphyrinate or Phthalocyaninate Complexes with Kl\"aui's
 Tripodal Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6407
_journal_page_last               6416
_journal_paper_doi               10.1021/ic400245n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C49 H51 Co Ho N8 O9 P3'
_chemical_formula_weight         1212.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 107.189(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0291(14)
_cell_length_b                   23.5502(17)
_cell_length_c                   19.3964(11)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.36
_cell_volume                     5249.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41209
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.6831
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         10262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                7682
_reflns_number_total             10262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400245n_si_002_7.cif
_cod_data_source_block           20120702c
_cod_database_code               4335019