Structural characterisation of the first mononuclear bismuth porphyrin
Boitrel, Bernard; Halime, Zakaria; Michaudet, Lydie; Lachkar, Mohamed; Toupet, Loïc; Chemical Communications (Cambridge, United Kingdom)  (2003) 2670–2671; doi:10.1039/b309615g

data_7104879
_publ_section_title
;
 Structural characterisation of the first mononuclear bismuth porphyrin
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2670
_journal_page_last               2671
_journal_paper_doi               10.1039/b309615g
_journal_year                    2003
_chemical_formula_sum            'C61.5 H54.5 Bi N9.5 O9'
_chemical_formula_weight         1279.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.6930(10)
_cell_angle_beta                 89.6960(10)
_cell_angle_gamma                77.0960(10)
_cell_formula_units_Z            2
_cell_length_a                   12.76050(10)
_cell_length_b                   13.8671(2)
_cell_length_c                   15.7654(2)
_cell_measurement_temperature    120(1)
_cell_volume                     2664.31(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23052
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.175
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0048(3)
_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   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+6.5467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                11368
_reflns_number_total             12259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309615g.txt
_cod_data_source_block           3ac1bis
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61.50 H54.50 Bi N9.50 O9'
_cod_database_code               7104879