Synthesis, crystal structure, self-assembly of C60 derivatives bearing rigid pyridine substituents
Ai, Min; Li, Jie; Ji, Zijuan; Wang, Chuanhui; Li, Rui; Dai, Wei; Chen, Muqing; RSC Advances 9 (2019) 3050–; doi:10.1039/C8RA09893J

data_7232218
_publ_section_title
;
 Synthesis, crystal structure, self-assembly of C60 derivatives bearing
 rigid pyridine substituents
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3050
_journal_paper_doi               10.1039/C8RA09893J
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C92 H42 N2 O2'
_chemical_formula_sum            'C92 H42 N2 O2'
_chemical_formula_weight         1207.27
_chemical_name_common            C60-Ph-OMe-pyridine
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.570(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0059(11)
_cell_length_b                   9.9966(6)
_cell_length_c                   32.4734(19)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      82.222
_cell_measurement_theta_min      6.208
_cell_volume                     5746.0(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'Apex 2 v2014.09 (Bruker,2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 CMOS detector'
_diffrn_measurement_method       '\f/\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0331
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            53824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        38.306
_diffrn_reflns_theta_max         42.197
_diffrn_reflns_theta_min         2.972
_diffrn_source                   'ALS, Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1676
_refine_ls_number_reflns         13098
_refine_ls_number_restraints     3240
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.1361
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+24.3892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3244
_refine_ls_wR_factor_ref         0.3484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8707
_reflns_number_total             13098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra09893j2.cif
_cod_data_source_block           mn2223
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7232218
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              84641