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_7123342
_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_moiety         'Y C82, C36 H44 N4 Ni, 2(C6 H6)'
_chemical_formula_sum            'C130 H56 N4 Ni Y'
_chemical_formula_weight         1821.40
_chemical_name_common            'Y@C2v(9)-C82 Ni(OEP) 2(C6H6)'
_chemical_name_systematic        'Y@C2v(9)-C82 Ni(OEP) 2(C6H6)'
_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                 95.0350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3135(5)
_cell_length_b                   15.1618(4)
_cell_length_c                   19.8648(5)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.476
_cell_measurement_theta_min      2.323
_cell_volume                     7594.7(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD MX-300'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68528
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.783
_diffrn_reflns_theta_min         0.945
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             3724
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         9190
_refine_ls_number_restraints     1377
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+15.6868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8046
_reflns_number_total             9190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02095k2.cif
_cod_data_source_block           lb230
_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               7123342
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.847
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              54892