Photostable Helical Polyfurans.
Varni, Anthony J.; Fortney, Andria; Baker, Matthew A.; Worch, Joshua C.; Qiu, Yunyan; Yaron, David; Bernhard, Stefan; Noonan, Kevin J. T.; Kowalewski, Tomasz; Journal of the American Chemical Society 141 (2019) 8858–8867; doi:10.1021/jacs.9b01567

data_4127596
_publ_section_title
;
 Photostable Helical Polyfurans.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8858
_journal_page_last               8867
_journal_paper_doi               10.1021/jacs.9b01567
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C12 H10 O6'
_chemical_formula_sum            'C12 H10 O6'
_chemical_formula_weight         250.20
_chemical_name_systematic        'dimethyl [2,2'-bifuran]-3,4'-dicarboxylate'
_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   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                97.2017(14)
_cell_angle_beta                 108.0230(13)
_cell_angle_gamma                106.0009(13)
_cell_formula_units_Z            4
_cell_length_a                   10.2926(2)
_cell_length_b                   10.4476(3)
_cell_length_c                   12.0917(3)
_cell_measurement_reflns_used    7108
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      4.03
_cell_measurement_theta_min      28.73
_cell_volume                     1156.56(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'SHELXTL-2016/6 (Sheldrick, 2016)'
_computing_publication_material
'ORTEP-3 for Windows version 2014.1 (Faruggia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.089
_diffrn_reflns_theta_min         1.820
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.644
_exptl_crystal_size_min          0.412
_exptl_transmission_factor_max   0.953
_exptl_transmission_factor_min   0.925
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4863
_reflns_number_total             7865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b01567_si_002.cif
_cod_data_source_block           AJV_07_13_a_0m
_cod_database_code               4127596
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              64345
_shelx_hkl_checksum              32668