Alternating Vinylarene–Carbon Monoxide Copolymers: Simple and Efficient Nonconjugated Luminescent Macromolecules
Du, Cheng; Chu, Hongling; Xiao, Zefan; Zhong, Liu; Zhou, Yusheng; Qin, Wei; Liang, Guodong; Gao, Haiyang; Macromolecules  (2020) –; doi:10.1021/acs.macromol.0c01792

data_1559436
_publ_section_title
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 Alternating Vinylarene--Carbon Monoxide Copolymers: Simple and Efficient
 Nonconjugated Luminescent Macromolecules
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.0c01792
_journal_year                    2020
_chemical_formula_moiety         'C17 H18 O'
_chemical_formula_sum            'C17 H18 O'
_chemical_formula_weight         238.31
_chemical_name_systematic        b-model-Ph
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                92.978(2)
_cell_angle_beta                 92.413(2)
_cell_angle_gamma                91.372(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8147(2)
_cell_length_b                   10.0058(4)
_cell_length_c                   11.3922(5)
_cell_measurement_reflns_used    5441
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.883
_cell_measurement_theta_min      3.850
_cell_volume                     661.10(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  Agilent
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10453
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.893
_diffrn_reflns_theta_min         3.383
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0402 after correction.
The Ratio of minimum to maximum transmission is 0.8800.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       needle
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0608P)^2^+0.3601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1985
_reflns_number_total             2346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma0c01792_si_002.cif
_cod_data_source_block           b19112704a1338_0m
_cod_database_code               1559436
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 C003(H003), C005(H005), C006(H006), C007(H007), C008(H008), C009(H009),
 C00B(H00B), C00D(H00D), C00E(H00E)
2.d Idealised Me refined as rotating group:
 C00H(H00F,H00H,H00I), C00I(H00J,H00K,H00L)
;
_olex2_submission_original_sample_id B19112704A1338
_olex2_submission_special_instructions 'No special instructions were received'