Topochemical polymerization using bis-thyminyl monomers
Johnston, Priscilla; Wheldale, Dylan; Braybrook, Carl; Saito, Kei; Polymer Chemistry 5 (2014) 4375–; doi:10.1039/c4py00265b

data_1515407
_publ_section_title
;
 Topochemical polymerization using bis-thyminyl monomers
;
_journal_issue                   14
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4375
_journal_paper_doi               10.1039/c4py00265b
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C30 H38 N4 O10'
_chemical_formula_sum            'C30 H38 N4 O10'
_chemical_formula_weight         614.64
_chemical_name_common            DiEtOArylBisThyPropOate
_chemical_name_systematic
;
 DiEtOArylBisThyPropOate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.17(3)
_cell_angle_beta                 72.07(3)
_cell_angle_gamma                69.32(3)
_cell_formula_units_Z            2
_cell_length_a                   11.598(2)
_cell_length_b                   13.027(3)
_cell_length_c                   13.432(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1781.5(8)
_computing_cell_refinement       XDS
_computing_data_collection       'Blu Ice'
_computing_data_reduction        XDS
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  '\f goniostat with quantum 210r detector'
_diffrn_measurement_method       'f scan'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'MX1 Beamline, Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9983
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.122(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1685P)^2^+2.2330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.3108
_reflns_number_gt                3474
_reflns_number_total             5234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4py00265b2.cif
_cod_data_source_block           7EtOArylBisThyPropOate
_cod_depositor_comments
'Adding full bibliography for 1515405--1515407.cif.'
_cod_original_cell_volume        1781.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515407