Separation of Five Linearly Aligned Carbons into Two-Carbon and Three-Carbon Groups on Titanium
Song, Zhiyi; Hsieh, Yi-Fang; Nakajima, Kiyohiko; Kanno, Ken-ichiro; Takahashi, Tamotsu; Organometallics 35 (2016) 1092–; doi:10.1021/acs.organomet.6b00112

data_4088459
_publ_section_title
;
 Separation of Five Linearly Aligned Carbons into Two-Carbon and
 Three-Carbon Groups on Titanium
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1092
_journal_paper_doi               10.1021/acs.organomet.6b00112
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C27 H34 N4 '
_chemical_formula_sum            'C27 H34 N4'
_chemical_formula_weight         414.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.1641(12)
_cell_angle_beta                 85.1754(13)
_cell_angle_gamma                78.7076(12)
_cell_formula_units_Z            2
_cell_length_a                   8.5413(3)
_cell_length_b                   9.5405(4)
_cell_length_c                   15.9126(6)
_cell_measurement_reflns_used    10726
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1233.75(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12904
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             448.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5619
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.3419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                3597
_reflns_number_total             5619
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om6b00112_si_002.cif
_cod_data_source_block           '_tt101x_in_P-1'
_cod_original_formula_sum        'C27 H34 N4 '
_cod_database_code               4088459