Porphyrin Nanotubes Based on Self-Assembly of Mo(V)−Dodecaphenylporphyrin Complexes and Inclusion of Mo−Oxo Clusters: Synthesis and Characterization by X-ray Crystallography and Transmission Electron Microscopy
Kojima, Takahiko; Harada, Ryosuke; Nakanishi, Tatsuaki; Kaneko, Kenji; Fukuzumi, Shunichi; Chemistry of Materials 19 (2007) 51–; doi:10.1021/cm062031k

data_4001284
_publ_section_title
;
 Porphyrin Nanotubes Based on Self-Assembly of
 Mo(V)&#x2212;Dodecaphenylporphyrin Complexes and Inclusion of
 Mo&#x2212;Oxo Clusters:&#x00A0; Synthesis and Characterization by X-ray
 Crystallography and Transmission Electron Microscopy
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              51
_journal_paper_doi               10.1021/cm062031k
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C191.26 H120 Mo6 N8 O19.5'
_chemical_formula_weight         3417.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                 104.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.496(4)
_cell_length_b                   30.230(6)
_cell_length_c                   25.858(5)
_cell_measurement_temperature    123(2)
_cell_volume                     16242(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65896
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_correction_T_min  0.6304
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6926
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         17688
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+96.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                16944
_reflns_number_total             17688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062031ksi20060828_011234.cif
_cod_data_source_block           mo
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C95.63 H60 Mo3 N4 Na0 O9.75'
_cod_original_formula_weight         1708.80
_cod_original_formula_units_Z            8
_cod_database_code               4001284