Precise Membrane Separation of Nanoparticles Using a Microporous Polymer Containing Radially π-Conjugated Molecular Carbocycles
Du, Pingwu; Wang, Shengda; Huang, Qiang; Wang, Jinyi; Huang, Pingsen; Fang, Pengwei; Chemical Communications  (2021) –; doi:10.1039/D1CC04480J

data_7129134
_publ_section_title
;
 Precise Membrane Separation of Nanoparticles Using a Microporous Polymer
 Containing Radially \p-Conjugated Molecular Carbocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04480J
_journal_year                    2021
_chemical_formula_moiety         'C92 H70'
_chemical_formula_sum            'C92 H70'
_chemical_formula_weight         1175.48
_chemical_name_common            Ring
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-01 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.64
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.920
_cell_length_b                   65.967
_cell_length_c                   18.697
_cell_measurement_reflns_used    94994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.084
_cell_measurement_theta_min      2.51
_cell_volume                     15883.108
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            14071
_diffrn_reflns_point_group_measured_fraction_full 0.500
_diffrn_reflns_point_group_measured_fraction_max 0.500
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         1.255
_diffrn_source                   'SSRF, Beamline BL17B'
_exptl_absorpt_coefficient_mu    0.055
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         14071
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0786P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                11786
_reflns_number_total             14071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04480j2.cif
_cod_data_source_block           ring
_cod_original_cell_volume        15883.1
_cod_database_code               7129134
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00V(H00V), C00X(H00X), C010(H010), C011(H011), C012(H012),
 C015(H015), C017(H017), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01I(H01I), C01L(H01L), C01N(H01N), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C024(H024), C026(H026), C027(H027), C028(H028),
 C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02P(H02P), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C031(H031), C032(H032), C033(H033), C035(H035), C036(H036), C037(H037),
 C038(H038), C039(H039), C03A(H03F), C03D(H03D), C03E(H03E), C03F(H03G),
 C03J(H03J), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03S(H03S),
 C03U(H03U), C03V(H03V), C03Y(H03Y), C03Z(H03Z), C040(H040), C042(H042),
 C043(H043), C044(H044), C046(H046), C047(H047), C049(H049), C04C(H04D),
 C04D(H2AA), C04F(H3AA), C04G(H4AA), C04I(H5AA), C04J(H6AA), C04L(H7AA),
 C04M(H8AA), C04O(H04O), C04R(H0BA), C04T(H1BA), C04U(H04U), C04W(H04W),
 C04X(H2BA), C04Y(H04Y), C04Z(H04Z), C050(H050), C051(H051), C052(H052),
 C053(H053), C054(H054)
2.b Idealised Me refined as rotating group:
 C03K(H03A,H03B,H03C), C03X(H03H,H03I,H03K), C041(H04A,H04B,H04C), C045(H04R,
 H04S,H04T), C048(H04V,H04X,H04), C04A(H0AA,H,HA), C04B(H1AA,HB,HC), C04H(H04E,
 H04F,H04G), C04N(H9AA,HD,HE), C04P(H04H,H04I,H04J), C04Q(H04K,H04L,H04M),
 C04S(H04N,H04P,H04Q)
;
_shelx_res_checksum              24343
_shelx_hkl_checksum              12766
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20