Regioselective Polyamination of Gd@C2v(9)-C82 and Non-High Performance Liquid Chromatography Rapid Separation of Gd@C82(morpholine)7
Huang, Huan; Zhang, Lele; Gao, Xuejiao J.; Guo, Xihong; Cui, Rongli; Xu, Binggang; Dong, Jinquan; Li, Yanbang; Gan, Liangbing; Chang, Fei; Gao, Xingfa; Sun, Baoyun; Chemistry of Materials 30 (2017) 64–; doi:10.1021/acs.chemmater.7b03787

data_4002881
_publ_section_title
;
 Regioselective Polyamination of Gd@C2v(9)-C82 and Non-High Performance
 Liquid Chromatography Rapid Separation of Gd@C82(morpholine)7
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              64
_journal_paper_doi               10.1021/acs.chemmater.7b03787
_journal_volume                  30
_journal_year                    2017
_chemical_formula_sum            'C110 H56 Gd N7 O7'
_chemical_formula_weight         1744.87
_chemical_name_common            Gd@C82(C4H8NO)7
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.759(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1810(18)
_cell_length_b                   18.4430(17)
_cell_length_c                   22.970(2)
_cell_measurement_reflns_used    6762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.638
_cell_measurement_theta_min      2.356
_cell_volume                     8097.7(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24180
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_correction_T_min  0.8425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.252
_refine_diff_density_min         -2.093
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         13494
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1645P)^2^+6.8120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                10348
_reflns_number_total             13494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b03787_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4002881.cif.
;
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               4002881