Intermolecular packing and charge transfer in metallofullerene/porphyrin cocrystals
Lu, Xing; Bao, Lipiao; Wang, Bingzhe; Yu, Pengyuan; Huang, Chenli; Pan, Changwang; Fang, Hongyun; Akasaka, Takeshi; Guldi, Dirk M.; Chemical Communications  (2019) –; doi:10.1039/C9CC02095K

data_7123343
_publ_section_title
;
 Intermolecular packing and charge transfer in metallofullerene/porphyrin
 cocrystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02095K
_journal_year                    2019
_chemical_formula_sum            'C256 H106 N8 Ni2 S4 Y2'
_chemical_formula_weight         3716.96
_chemical_name_common            Y@C2v(9)-C82-Ni(OEP)
_chemical_name_systematic        Y@C2v(9)-C82-Ni(OEP)
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-31 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.7012(15)
_cell_length_b                   17.2044(10)
_cell_length_c                   17.8379(10)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.45
_cell_volume                     7833.1(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.652
_diffrn_source                   'Bruker D8 quest'
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     3934
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1346
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1923P)^2^+53.5859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3585
_refine_ls_wR_factor_ref         0.3993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4881
_reflns_number_total             7691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02095k2.cif
_cod_data_source_block           sad
_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               7123343
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.978
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              12327