Dimeric and 1D polymeric low-chlorinated C<sub>60</sub> fullerenes, (C<sub>60</sub>Cl<sub>5</sub>)<sub>2</sub> and (C<sub>60</sub>Cl<sub>4</sub>)<sub>∞</sub>.
Brotsman, Victor A.; Tamm, Nadezhda B.; Ioffe, Ilya N.; Eliseev, Andrei A.; Goryunkov, Alexey A.; Lyssenko, Konstantin A.; Troyanov, Sergey I.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00887h

data_7712891
_publ_section_title
;
 Dimeric and 1D polymeric low-chlorinated C<sub>60</sub> fullerenes,
 (C<sub>60</sub>Cl<sub>5</sub>)<sub>2</sub> and
 (C<sub>60</sub>Cl<sub>4</sub>)<sub>&#x221e;</sub>.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00887h
_journal_year                    2023
_chemical_formula_sum            'C60 Cl7 Sb'
_chemical_formula_weight         1090.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-10 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.919(2)
_cell_length_b                   12.101(2)
_cell_length_c                   12.228(2)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.22
_cell_volume                     1710.5(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.1545
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15264
_diffrn_reflns_point_group_measured_fraction_full 0.723
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.081
_diffrn_reflns_theta_min         2.405
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.1621
_exptl_absorpt_correction_T_min  0.1088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.719
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9629
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.378
_reflns_Friedel_fraction_full    0.425
_reflns_Friedel_fraction_max     0.392
_reflns_number_gt                6886
_reflns_number_total             9629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00887h2.cif
_cod_data_source_block           C60Cl4
_cod_original_cell_volume        1710.3(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7712891
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.872
_shelx_res_checksum              260