Aromatic core-modified twisted heptaphyrins[1.1.1.1.1.1.0]: syntheses and structural characterization.
Rath, Harapriya; Sankar, Jeyaraman; PrabhuRaja, Viswanathan; Chandrashekar, Tavarekere K.; Joshi, Bhawani S.; Organic letters 7 (2005) 5445–5448; doi:10.1021/ol0521937

data_1506757
_publ_section_title
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 Aromatic core-modified twisted heptaphyrins[1.1.1.1.1.1.0]: syntheses and
 structural characterization.
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_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5445
_journal_page_last               5448
_journal_paper_doi               10.1021/ol0521937
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C82 H150 F10 N8 O S3'
_chemical_formula_weight         1550.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.577(5)
_cell_length_b                   20.294(4)
_cell_length_c                   37.950(8)
_cell_measurement_temperature    100(2)
_cell_volume                     17377(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1201
_diffrn_reflns_av_sigmaI/netI    0.2032
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            115539
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.038
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9924
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            greenish-blue
_exptl_crystal_density_diffrn    0.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1807
_refine_ls_number_reflns         42955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.2069
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          5.329
_refine_ls_shift/su_mean         0.870
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.2986
_reflns_number_gt                16967
_reflns_number_total             42955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0521937si20050922_041407.cif
_cod_data_source_block           3mara
_cod_depositor_comments
;

2017-03-17
Wrong Z value fixed.                 miguel
;
_cod_original_formula_units_Z            2
_cod_database_code               1506757