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

data_1515405
_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         'C21 H28 N4 O8'
_chemical_formula_sum            'C21 H28 N4 O8'
_chemical_formula_weight         464.47
_chemical_name_common            PropBisThyPropOate
_chemical_name_systematic
;
 Propyl-linked bis-thymine propanoate
;
_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                87.67(3)
_cell_angle_beta                 67.81(3)
_cell_angle_gamma                73.16(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6130(19)
_cell_length_b                   10.826(2)
_cell_length_c                   12.485(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1148.0(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9979
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0768
_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^)+(0.1146P)^2^+1.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                3301
_reflns_number_total             4010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4py00265b2.cif
_cod_data_source_block           9PropBisThyPropOate
_cod_depositor_comments
'Adding full bibliography for 1515405--1515407.cif.'
_cod_original_cell_volume        1148.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515405