Stereoregular Two-Dimensional Polymers Constructed by Topochemical Polymerization
Wang, Zhihan; Randazzo, Katelyn; Hou, Xiaodong; Simpson, Jeffrey; Struppe, Jochem; Ugrinov, Angel; Kastern, Brent; Wysocki, Erin; Chu, Qianli R.; Macromolecules 48 (2015) 2894–; doi:10.1021/acs.macromol.5b00109

data_1554150
_publ_section_title
;
 Stereoregular Two-Dimensional Polymers Constructed by Topochemical
 Polymerization
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              2894
_journal_paper_doi               10.1021/acs.macromol.5b00109
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         '0.5(C18 H16 O4), C9.01 H9.01 O2'
_chemical_formula_sum            'C18 H14 O4'
_chemical_formula_weight         294.29
_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     direct
_audit_creation_date             2014-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.255(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7822(6)
_cell_length_b                   5.6013(2)
_cell_length_c                   16.2750(5)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.296
_cell_measurement_theta_min      5.508
_cell_volume                     1419.99(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4256
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.406
_diffrn_reflns_theta_min         5.508
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0489 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.8944.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0737P)^2^+1.4272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1091
_reflns_number_total             1231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma5b00109_si_003.cif
_cod_data_source_block           cu_zxw3_0m
_cod_original_cell_volume        1420.00(9)
_cod_database_code               1554150
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(C21)=Sof(H21A)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(O21)=
 Sof(H21B)=Sof(O22)=1-FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(O11)=Sof(H11A)=Sof(O12)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C21(H21A)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28)
3.c Idealised tetrahedral OH refined as rotating group:
 O11(H11A), O21(H21B)
;
_shelx_res_checksum              67271
_shelx_hkl_checksum              77714