Nitrogen-embedded buckybowl and its assembly with C60
Hiroki Yokoi; Yuya Hiraoka; Satoru Hiroto; Daisuke Sakamaki; Shu Seki; Hiroshi Shinokubo; Nature Communications 6 (2015) 8215–; doi:10.1038/ncomms9215

data_1548249
_publ_section_title
;
 Nitrogen-embedded buckybowl and its assembly with C60
;
_journal_name_full               'Nature Communications'
_journal_page_first              8215
_journal_paper_doi               10.1038/ncomms9215
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C55 H58 Br3 Cl5 N'
_chemical_formula_weight         1150.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                94.960(3)
_cell_angle_beta                 111.005(3)
_cell_angle_gamma                103.447(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6888(11)
_cell_length_b                   15.2279(14)
_cell_length_c                   16.1361(16)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.0679
_cell_measurement_theta_min      2.7007
_cell_volume                     2561.8(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14718
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         2.524
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+18.4318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7283
_reflns_number_total             8382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms9215-s3.cif
_cod_data_source_block           yokoi_150305_2_0m_a
_cod_database_code               1548249
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.632
_shelxl_version_number           2014-3
_shelx_res_checksum              69681
_shelx_hkl_checksum              98794