Formation of Curvature Subunit of Carbon in Combustion.
Wu, Xin-Zhou; Yao, Yang-Rong; Chen, Miao-Miao; Tian, Han-Rui; Xiao, Jun; Xu, Yun-Yan; Lin, Min-Song; Abella, Laura; Tian, Cheng-Bo; Gao, Cong-Li; Zhang, Qianyan; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun; Journal of the American Chemical Society 138 (2016) 9629–9633; doi:10.1021/jacs.6b04898

data_4130580
_publ_section_title
;
 Formation of Curvature Subunit of Carbon in Combustion.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9629
_journal_page_last               9633
_journal_paper_doi               10.1021/jacs.6b04898
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C73 H22 O'
_chemical_formula_weight         914.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.299(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9746(11)
_cell_length_b                   23.085(3)
_cell_length_c                   16.7399(19)
_cell_measurement_reflns_used    1372
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0040
_cell_measurement_theta_min      4.6200
_cell_volume                     3854.5(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14366
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        64.985
_diffrn_reflns_theta_max         64.985
_diffrn_reflns_theta_min         3.830
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1416P)^2^+0.6062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.3086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2879
_reflns_number_total             6168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b04898_si_002.cif
_cod_data_source_block           p
_cod_original_cell_volume        3854.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130580
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              51172
_shelx_hkl_checksum              40027