Metallophthalocyanin-ocenes: scandium phthalocyanines with an eta^5^-bound Cp ring
Rachel H. Platel; Thiago Teixeira Tasso; Wen Zhou; Taniyuki Furuyama; Nagao Kobayashi; Daniel B. Leznoff; Chem.Commun. 51 (2015) 5986–; doi:10.1039/C5cc00237K

data_7116838
_publ_section_title
;
 Metallophthalocyanin-ocenes: scandium phthalocyanines with an
 eta^5^-bound Cp ring
;
_journal_name_full               Chem.Commun.
_journal_page_first              5986
_journal_paper_doi               10.1039/C5cc00237K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C45 H37 N8 O0.75 Sc'
_chemical_formula_sum            'C45 H37 N8 O0.75 Sc'
_chemical_formula_weight         746.78
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2014-12-06 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1402(3)
_cell_length_b                   21.4116(3)
_cell_length_c                   21.6902(4)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      2.74
_cell_volume                     7495.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40391
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.592
_diffrn_reflns_theta_min         2.738
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/Hexane'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0923P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5752
_reflns_number_total             7053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00237k2.cif
_cod_data_source_block           PcScCpStar
_cod_database_code               7116838
_shelx_res_checksum              11061