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_7125241
_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(B F4)'
_chemical_formula_sum            'C60 H60 B2 Cu F8 N12 O6'
_chemical_formula_weight         1282.36
_chemical_name_systematic        CP2
_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             2016-07-20
_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                 109.211(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.729(3)
_cell_length_b                   13.9528(11)
_cell_length_c                   15.8889(13)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.116
_cell_measurement_theta_min      2.208
_cell_volume                     7479.8(11)
_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 0.656
_diffrn_measured_fraction_theta_max 1.000
_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  0.0732
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.656
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25737
_diffrn_reflns_point_group_measured_fraction_full 0.656
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         21.726
_diffrn_reflns_theta_min         1.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8967.
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    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         4430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0819
_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^)+(0.1730P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2714
_reflns_number_total             4430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07804d3.cif
_cod_data_source_block           CP-2
_cod_original_cell_volume        7479.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125241
_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(C24B)=Sof(H24B)=Sof(C23B)=Sof(H23B)=Sof(C15B)=Sof(H15B)=Sof(C21B)=
 Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=
 Sof(C16B)=Sof(H16B)=1-FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=
 Sof(H23A)=Sof(C21A)=Sof(H21A)=Sof(C15A)=Sof(H15A)=Sof(C22A)=Sof(H22A)=
 Sof(C16A)=Sof(H16A)=FVAR(1)
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:
 N6(H6), N4(H4), N5(H5), C30(H30), C29(H29), C27(H27), C28(H28), C18A(H18A),
 C17A(H17A), C24A(H24A), C23A(H23A), C21A(H21A), C15A(H15A), C22A(H22A),
 C16A(H16A), C24B(H24B), C23B(H23B), C15B(H15B), C21B(H21B), C22B(H22B),
 C17B(H17B), C18B(H18B), C16B(H16B)
3.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C1)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              6548
_shelx_fab_checksum              39958
_olex2_submission_special_instructions 'No special instructions were received'