Rectangular-Shaped Expanded Phthalocyanines with Two Central Metal Atoms
Osamu Matsushita; Valentina M. Derkacheva; Atsuya Muranaka; Soji Shimizu; Masanobu Uchiyama; Evgeny A. Luk'yanets; Nagao Kobayashi; Journal of the American Chemical Society 134 (2012) 3411–3418; doi:10.1021/ja209589x

data_4117502
_publ_section_title
;
 Rectangular-Shaped Expanded Phthalocyanines with Two Central Metal Atoms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3411
_journal_page_last               3418
_journal_paper_doi               10.1021/ja209589x
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C114 H112 Mo2 N12 O2, C10 H7 Cl'
_chemical_formula_sum            'C124 H119 Cl Mo2 N12 O2'
_chemical_formula_weight         2036.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.803(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   52.893(12)
_cell_length_b                   14.406(3)
_cell_length_c                   39.178(7)
_cell_measurement_reflns_used    5210
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.29
_cell_volume                     28862(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1529
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            66048
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_description       prism
_exptl_crystal_F_000             8512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1344
_refine_ls_number_reflns         25359
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0918P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                11885
_reflns_number_total             25359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209589x_si_002.cif
_cod_data_source_block           test
_cod_original_cell_volume        28863(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4117502