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_7125242
_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(N O3)'
_chemical_formula_sum            'C60 H60 Cu N14 O12'
_chemical_formula_weight         1232.76
_chemical_name_systematic        CP3
_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                 108.369(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.509(10)
_cell_length_b                   14.304(4)
_cell_length_c                   15.395(4)
_cell_measurement_reflns_used    3073
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.660
_cell_measurement_theta_min      2.305
_cell_volume                     7421(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 0.670
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_unetI/netI     0.1310
_diffrn_reflns_Laue_measured_fraction_full 0.670
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16405
_diffrn_reflns_point_group_measured_fraction_full 0.670
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         22.835
_diffrn_reflns_theta_min         1.547
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.4501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.6043.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2306
_reflns_number_total             4893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07804d3.cif
_cod_data_source_block           CP-3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125242
_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. Rigid bond restraints
 N7, O6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, O5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(C30B)=Sof(H30B)=Sof(C24B)=Sof(H24B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=
 Sof(H29B)=Sof(C23B)=Sof(H23B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=
 Sof(C27B)=Sof(H27B)=1-FVAR(1)
 Sof(C24A)=Sof(H24A)=Sof(C27A)=Sof(H27A)=Sof(C21A)=Sof(H21A)=Sof(C30A)=
 Sof(H30A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C29A)=Sof(H29A)=
 Sof(C28A)=Sof(H28A)=FVAR(1)
 Sof(O5B)=Sof(O6B)=1-FVAR(2)
 Sof(O5A)=Sof(O6A)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6), N4(H4), C15(H15), C16(H16), C18(H18), C17(H17), C24A(H24A),
 C27A(H27A), C21A(H21A), C30A(H30A), C22A(H22A), C30B(H30B), C23A(H23A),
 C24B(H24B), C28B(H28B), C29A(H29A), C29B(H29B), C23B(H23B), C21B(H21B),
 C22B(H22B), C27B(H27B), C28A(H28A)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
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_shelx_res_checksum              94292
_shelx_fab_checksum              92584
_olex2_submission_special_instructions 'No special instructions were received'