Tuning multichannel conductance via through-space conjugated naphthalene
Li, Tianwei; Gan, Luqing; Li, Lin; Zhen, Shijie; New Journal of Chemistry 47 (2023) 9998–10002; doi:10.1039/D3NJ01074K

data_7062478
_publ_section_title
;
 Tuning multichannel conductance via through-space conjugated naphthalene
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9998
_journal_page_last               10002
_journal_paper_doi               10.1039/D3NJ01074K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C28 H20 S2'
_chemical_formula_sum            'C28 H20 S2'
_chemical_formula_weight         420.56
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-10 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                82.264(2)
_cell_angle_beta                 78.910(3)
_cell_angle_gamma                89.961(3)
_cell_formula_units_Z            12
_cell_length_a                   14.2355(7)
_cell_length_b                   20.1323(6)
_cell_length_c                   23.7245(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6609.4(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70109
_diffrn_reflns_point_group_measured_fraction_full 0.584
_diffrn_reflns_point_group_measured_fraction_max 0.560
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.235
_diffrn_reflns_theta_min         3.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             2640
_refine_diff_density_max         3.602
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.312
_refine_ls_abs_structure_details
;
 Flack x determined using 1297 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.747
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3253
_refine_ls_number_reflns         30155
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.747
_refine_ls_R_factor_all          0.2595
_refine_ls_R_factor_gt           0.1945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5174
_refine_ls_wR_factor_ref         0.5525
_reflns_Friedel_coverage         0.177
_reflns_Friedel_fraction_full    0.187
_reflns_Friedel_fraction_max     0.168
_reflns_number_gt                10512
_reflns_number_total             30155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01074k2.cif
_cod_data_source_block           1-1
_cod_depositor_comments
;
          Adding full bibliography for 7062478.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C336 H240 S24'
_cod_original_formula_weight         5046.71
_cod_original_formula_moiety         '12(C28 H20 S2)'
_cod_original_formula_units_Z            1
_cod_database_code               7062478
_shelx_shelxl_version_number     2018/3
_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:
 C00W(H00W), C016(H016), C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J),
 C01K(H01K), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C026(H026), C027(H027),
 C02B(H02B), C02F(H02F), C02H(H02H), C02I(H02I), C02J(H02J), C02M(H02M),
 C02Q(H02Q), C02U(H02U), C02V(H02V), C02Z(H02Z), C030(H030), C031(H031),
 C032(H032), C036(H036), C039(H039), C03B(H03B), C03C(H03C), C03F(H03F),
 C03J(H03J), C03K(H03K), C03M(H03M), C03R(H03R), C03S(H03S), C03T(H03T),
 C03V(H03V), C03W(H03W), C03X(H03X), C03Z(H03Z), C043(H043), C044(H044),
 C045(H045), C046(H046), C048(H048), C049(H049), C04A(H04A), C04H(H04H),
 C04J(H04J), C04M(H04M), C04N(H04N), C04O(H04O), C04S(H04S), C04U(H04U),
 C04W(H04W), C04E(H04E), C06Z(H06Z), C04T(H04T), C012(H012), C050(H050),
 C051(H051), C052(H052), C053(H053), C055(H055), C05B(H05B), C05C(H05C),
 C05D(H05D), C05G(H05G), C05L(H05L), C05M(H05M), C05N(H05N), C05O(H05O),
 C05Q(H05Q), C05R(H05R), C05W(H05W), C05X(H05X), C05Z(H05Z), C060(H060),
 C062(H062), C064(H064), C068(H068), C06A(H06A), C06C(H06C), C06E(H06E),
 C06J(H06J), C06L(H06L), C06M(H06M), C06N(H06N), C06P(H06P), C06R(H06R),
 C06X(H06X), C070(H070), C071(H071), C072(H072), C074(H074), C076(H076),
 C077(H077), C079(H079), C07B(H07B), C07C(H07C), C07D(H07D), C07F(H07F),
 C07G(H07G), C07H(H07H), C07I(H07I), C07J(H07J), C07L(H07L), C07M(H07M),
 C07N(H07N), C07Q(H07Q), C07T(H07T), C07U(H07U), C07V(H07V), C07W(H07W),
 C07X(H07X), C07Y(H07Y), C07Z(H07Z), C082(H082), C083(H083), C084(H084),
 C086(H086), C087(H087), C088(H088), C089(H089), C08A(H08A), C08B(H08B),
 C08C(H08C), C08E(H08E), C08F(H08F), C08G(H08G), C08H(H08H), C08I(H08I),
 C08J(H08J), C08K(H08K), C08L(H08L), C08M(H08M), C08N(H08N), C08O(H08O),
 C08P(H08P), C08Q(H08Q), C08R(H08R), C08S(H08S), C08T(H08T), C08U(H08U),
 C08V(H08V), C08W(H08W), C08X(H08X), C08Y(H08Y), C08Z(H08Z), C090(H090),
 C092(H092), C093(H093), C094(H094), C097(H097), C098(H098), C09A(H09T),
 C09F(H09J), C09G(H5), C09I(H1), C09W(H09W), C09X(H09X), C0A0(H0A0)
2.b Fitted hexagon refined as free rotating group:
 C04X(C04E,C06Z,C04L,C04T,C012)
2.c Idealised Me refined as rotating group:
 C091(H09N,H09O,H09P), C095(H09A,H09B,H09C), C096(H09D,H09E,H09F), C099(H09G,
 H09H,H09I), C09B(H16,H,HA), C09C(H09,HB,HC), C09D(H09U,H09V,H09Y), C09E(H09Q,
 H09R,H09S), C09H(H09K,H09L,H09M), C09J(H6,HD,HE), C09K(H3,HF,HG), C09L(H14,HH,
 HI), C09M(H15,HJ,HK), C09N(H8,HL,HM), C09O(H10,HN,HO), C09P(H12,HP,HQ),
 C09Q(H11,HR,HS), C09R(H2,HT,HU), C09S(H7,HV,HW), C09T(H13,HX,HY), C09U(H09Z,HZ,
 H18), C09V(H9,H19,H20), C09Y(H17,H21,H22), C09Z(H4,H23,H24)
;
_shelx_res_checksum              55189
_shelx_hkl_checksum              13902
_olex2_submission_special_instructions 'No special instructions were received'