Synthesis and X-ray Crystal Structure of a P-Confused Carbaporphyrinoid
Duan, Zheng; Clochard, Magali; Donnadieu, Bruno; Mathey, François; Tham, Fook S.; Organometallics 26 (2007) 3617–; doi:10.1021/om700344q

data_4073460
_publ_section_title
;
 Synthesis and X-ray Crystal Structure of a P-Confused Carbaporphyrinoid
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3617
_journal_paper_doi               10.1021/om700344q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C168 H184 O16 P8 S8'
_chemical_formula_weight         2963.39
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.552(12)
_cell_length_b                   10.704(8)
_cell_length_c                   22.633(18)
_cell_measurement_temperature    100(2)
_cell_volume                     3768(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1423
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12901
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.268
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0078(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                1394
_reflns_number_total             2302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700344q-file003.cif
_cod_data_source_block           pbca
_cod_database_code               4073460