The directional character of the piperazine double addition product, e{N(CH2CH2)2N}2C60, as a building block for forming crystalline fullerene polymers
Aghabali, Amineh; Jun, Sharon; Olmstead, Marilyn M.; Balch, Alan L.; CrystEngComm 20 (2018) 924–; doi:10.1039/C7CE02117H

data_7229961
_publ_section_title
;
 The directional character of the piperazine double addition product,
 e{N(CH2CH2)2N}2C60, as a building block for forming crystalline fullerene
 polymers
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              924
_journal_paper_doi               10.1039/C7CE02117H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C80 H34 N4 O12 Rh3, 0.5(C S2)'
_chemical_formula_sum            'C80.5 H34 N4 O12 Rh3 S'
_chemical_formula_weight         1589.91
_chemical_name_common            '{(e(N2C4H8)2C60)(Rh2(O2CCH3)4)2}n 0.5CS2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.063(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8849(8)
_cell_length_b                   18.9471(10)
_cell_length_c                   19.6812(18)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.32
_cell_measurement_theta_min      3.58
_cell_volume                     5923.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33873
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        63.722
_diffrn_reflns_theta_max         63.722
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.662
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     473
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+137.7951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4699
_reflns_number_total             4926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02117h1.cif
_cod_data_source_block           aa97
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22

 Adding full bibliography for 7229960--7229961.cif.
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_original_formula_sum        'C80.50 H34 N4 O12 Rh3 S'
_cod_database_code               7229961
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.595
_shelx_res_checksum              18693