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_4088460
_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_absolute_configuration ad
_chemical_formula_moiety         'C23 H24 N4 '
_chemical_formula_sum            'C23 H24 N4'
_chemical_formula_weight         356.47
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.7053(3)
_cell_length_b                   12.6208(3)
_cell_length_c                   15.5751(5)
_cell_measurement_reflns_used    18226
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1907.77(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20091
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.977
_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    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3071
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 0.9500\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                3041
_reflns_number_total             4364
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om6b00112_si_003.cif
_cod_data_source_block           '_tt112x_in_P212121'
_cod_original_formula_sum        'C23 H24 N4 '
_cod_database_code               4088460