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_7125244
_publ_section_title
;
 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         'C264 H290 Br6 Cu6 N48 O24, 6(Br)'
_chemical_formula_sum            'C264 H290 Br12 Cu6 N48 O24'
_chemical_formula_weight         5859.58
_chemical_name_systematic        MOP2
_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             2016-04-30
_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                 90.352(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.915(3)
_cell_length_b                   33.412(3)
_cell_length_c                   34.291(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.20
_cell_volume                     40002(6)
_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      120.0
_diffrn_measured_fraction_theta_full 0.397
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.397
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            266496
_diffrn_reflns_point_group_measured_fraction_full 0.397
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.352
_diffrn_reflns_theta_min         1.454
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1450 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7726.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       block
_exptl_crystal_F_000             11968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.269
_refine_diff_density_min         -2.383
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1569
_refine_ls_number_reflns         14367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+1200.3469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12005
_reflns_number_total             14367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07804d3.cif
_cod_data_source_block           MOP-TO-2
_cod_original_cell_volume        40002(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125244
_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.a Secondary CH2 refined with riding coordinates:
 C18(HI,HJ), C8(HM,HN), C16(HW,HX), C12(HY,HZ), C51(H2AA,H3AA), C14(H5AA,H6AA),
  C77(H7AA,H8AA), C83(H1BA,H2BA), C79(H3BA,H4BA), C56(H6BA,H7BA), C103(H8BA,
 H9BA), C76(H0CA,H1CA), C50(H2DA,H3DA), C9(H4DA,H5DA), C81(H6DA,H7DA),
 C105(H9DA,H0EA), C78(H1EA,H2EA), C112(H5EA,H6EA), C116(H9EA,H0FA), C52(H7FA,
 H8FA), C49(H4GA,H5GA), C114(H9HA,H0IA), C104(H5JA,H6JA), C54(H9KA,H0LA)
2.b Aromatic/amide H refined with riding coordinates:
 N9(H), N10(HA), N4(HB), N22(HC), N21(HD), N3(HE), N16(HF), N11(HG), N23(HH),
 C88(HK), C87(HL), C40(HO), N17(HP), C33(HQ), C132(HR), C60(HV), C96(H0AA),
 C95(H1AA), C135(H4AA), C61(H9AA), C34(H0BA), C23(H5BA), C94(H2CA), C133(H3CA),
 C134(H4CA), C41(H5CA), C63(H6CA), C90(H7CA), C129(H8CA), C93(H9CA), C62(H0DA),
 C27(H1DA), C89(H8DA), C97(H3EA), N15(H4EA), C38(H7EA), C28(H8EA), C100(H1FA),
 C69(H2FA), C68(H3FA), C21(H4FA), C37(H5FA), C67(H6FA), C125(H9FA), C98(H3GA),
 C22(H6GA), C128(H3HA), C126(H4HA), C30(H5HA), C66(H4IA), C120(H8IA),
 C121(H2JA), C123(H3JA), C122(H4JA), C29(H7JA), C24(H4KA), C101(H5KA),
 C36(H1LA), C35(H2LA)
2.c Idealised Me refined as rotating group:
 C84(HS,HT,HU), C57(H0GA,H1GA,H2GA), C53(H7GA,H8GA,H9GA), C80(H0HA,H1HA,H2HA),
 C117(H6HA,H7HA,H8HA), C82(H1IA,H2IA,H3IA), C113(H5IA,H6IA,H7IA), C15(H9IA,H0JA,
 H1JA), C115(H8JA,H9JA,H0KA), C13(H1KA,H2KA,H3KA), C17(H6KA,H7KA,H8KA),
 C55(H3LA,H4LA,H5LA)
;
_shelx_res_checksum              60224
_shelx_fab_checksum              64857
_olex2_submission_special_instructions 'No special instructions were received'