A Macrocyclic Oligofuran: Synthesis, Solid State Structure and Electronic Properties
Mulay, Sandip V.; Dishi, Or; Fang, Yuan; Niazi, Muhammad Rizwan; Shimon, Linda JW; Perepichka, Dmitrii; Gidron, Ori; Chemical Science  (2019) –; doi:10.1039/C9SC03247A

data_1552242
_publ_section_title
;
 A Macrocyclic Oligofuran: Synthesis, Solid State Structure and Electronic
 Properties
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03247A
_journal_year                    2019
_chemical_formula_moiety         'C116 H162 N4 O16, 3(C3 H6 O)'
_chemical_formula_sum            'C125 H180 N4 O19'
_chemical_formula_weight         2042.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-07-02 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                79.22(3)
_cell_angle_beta                 88.33(3)
_cell_angle_gamma                86.44(3)
_cell_formula_units_Z            1
_cell_length_a                   4.8300(10)
_cell_length_b                   22.780(5)
_cell_length_c                   28.510(6)
_cell_measurement_reflns_used    35765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      1.06
_cell_volume                     3075.1(12)
_computing_cell_refinement       'EDNA Autoprocess'
_computing_data_collection       MXCube
_computing_data_reduction        'EDNA Autoprocess'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.741
_diffrn_measured_fraction_theta_max 0.669
_diffrn_measurement_device_type  'single axis goniostat'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.741
_diffrn_reflns_Laue_measured_fraction_max 0.669
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47875
_diffrn_reflns_point_group_measured_fraction_full 0.741
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         30.202
_diffrn_reflns_theta_min         1.026
_diffrn_source                   'ESRF ID23-1'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       needle
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.002
_platon_squeeze_details
;
;
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.607
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.020
_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          0.2789
_refine_ls_wR_factor_ref         0.3072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5500
_reflns_number_total             8537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03247a3.cif
_cod_data_source_block           og8-sq
_cod_original_cell_volume        3075.1(11)
_cod_database_code               1552242
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   1.000
_shelx_res_checksum              29207