Multifunctional single-layered vesicles derived from Cu(ii)-metal-organic-polyhedra.
Sarkar, Koushik; Paul, Mithun; Dastidar, Parthasarathi; Chemical communications (Cambridge, England) 52 (2016) 13124–13127; doi:10.1039/c6cc07804d

data_7125240
_publ_section_title
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 Multifunctional single-layered vesicles derived from
 Cu(ii)-metal-organic-polyhedra.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13124
_journal_page_last               13127
_journal_paper_doi               10.1039/c6cc07804d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '0.5(C120 H120 Cu2 N24 O12), 2(Cl O4)'
_chemical_formula_sum            'C60 H60 Cl2 Cu N12 O14'
_chemical_formula_weight         1307.64
_chemical_name_systematic        CP1
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.397(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.068(8)
_cell_length_b                   14.096(3)
_cell_length_c                   16.023(4)
_cell_measurement_reflns_used    8883
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      2.31
_cell_volume                     7684(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52099
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         1.197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.7343.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0873
_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^)+(0.1796P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5067
_reflns_number_total             9360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07804d3.cif
_cod_data_source_block           CP-1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125240
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C28B)=Sof(H28B)=Sof(C30B)=Sof(H30B)=Sof(C27B)=Sof(H27B)=Sof(C29B)=
 Sof(H29B)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=
 Sof(H28A)=FVAR(1)
 Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(H23B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22B)=1-FVAR(2)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=FVAR(2)
 Sof(Cl1B)=Sof(O6B)=Sof(O5B)=Sof(O7B)=1-FVAR(3)
 Sof(Cl1A)=Sof(O6A)=Sof(O5A)=Sof(O7A)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C15(H15), C30A(H30A), C27A(H27A), C29A(H29A), C28A(H28A),
 C16(H16), N6(H6), N2(H2), N4(H4), C23A(H23A), C24A(H24A), C21A(H21A),
 C22A(H22A), C28B(H28B), C30B(H30B), C27B(H27B), C29B(H29B), C24B(H24B),
 C23B(H23B), C21B(H21B), C22B(H22B)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
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_shelx_res_checksum              70902
_olex2_submission_special_instructions 'No special instructions were received'