Folding and duplex formation in mixed sequence recognition-encoded m-phenylene ethynylene polymers
Iadevaia, Giulia; Swain, Jonathan A.; Núñez-Villanueva, Diego; Bond, Andrew D.; Hunter, Christopher A.; Chemical Science  (2021) –; doi:10.1039/D1SC02288A

data_1563994
_publ_section_title
;
 Folding and duplex formation in mixed sequence recognition-encoded
 m-phenylene ethynylene polymers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02288A
_journal_year                    2021
_chemical_formula_moiety         'C56 H55 O7 P'
_chemical_formula_sum            'C56 H55 O7 P'
_chemical_formula_weight         870.97
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3188(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5550(7)
_cell_length_b                   11.5883(3)
_cell_length_c                   37.9435(10)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.46
_cell_measurement_theta_min      2.45
_cell_volume                     10249.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            58401
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.813
_diffrn_reflns_theta_max         66.813
_diffrn_reflns_theta_min         3.792
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9082
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2389P)^2^+31.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3870
_refine_ls_wR_factor_ref         0.4299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5679
_reflns_number_total             9082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02288a2.cif
_cod_data_source_block           CH_B2_0023
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1563994
_cambridge_user_name             'Giulia Iadevaia'
_cambridge_user_crsid            gi229
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             JS208_DAD
_cambridge_data_id               CH_B2_0023
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              26958
_shelx_hkl_checksum              24586