Synthesis and Structure of a Hexacoordinate Carbon Compound
Torahiko Yamaguchi; Yohsuke Yamamoto; Daisuke Kinoshita; Kin-ya Akiba; Yun Zhang; Christopher A. Reed; Daisuke Hashizume; Fujiko Iwasaki; Journal of the American Chemical Society 130 (2008) 6894–6895; doi:10.1021/ja710423d

data_4107833
_publ_section_title
;
 Synthesis and Structure of a Hexacoordinate Carbon Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6894
_journal_page_last               6895
_journal_paper_doi               10.1021/ja710423d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C31 H24 O4 S2'
_chemical_formula_weight         524.62
_chemical_melting_point          543(1)
_chemical_name_common            allene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.972(2)
_cell_length_b                   12.222(2)
_cell_length_c                   19.955(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2649.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'imaging plate'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6208
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.8155
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1137P)^2^+4.9180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2643
_reflns_number_gt                5835
_reflns_number_total             6208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710423d-file001.cif
_cod_data_source_block           Compound_1
_cod_database_code               4107833