A Porphyrin with a C=C Unit at Its Center
Thomas P. Vaid; Journal of the American Chemical Society 133 (2011) 15838–15841; doi:10.1021/ja205738z

data_4106918
_publ_section_title
;
 A Porphyrin with a C=C Unit at Its Center
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15838
_journal_page_last               15841
_journal_paper_doi               10.1021/ja205738z
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C50 H36 N4'
_chemical_formula_weight         692.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_date             2011-07-25T21:09:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.523(2)
_cell_length_b                   14.8902(19)
_cell_length_c                   15.937(2)
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.56
_cell_volume                     3677.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33518
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+5.5398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                5210
_reflns_number_total             7467
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja205738z_si_001.cif
_cod_data_source_block           ccttp2
_cod_original_cell_volume        3677.5(9)
_cod_database_code               4106918