Porous Organic Polymer from Aggregation-Induced Emission Macrocycle for White-Light Emission
Wang, Zhen; Yan, Sen; Cui, Huang-Chen; Cheng, Guang; Ma, Hui; Zhang, Qing-Mei; Zhang, Qing-Pu; Liu, Jun-Min; Tan, Bien; Zhang, Chun; Macromolecules 51 (2018) 7863–; doi:10.1021/acs.macromol.8b01632

data_1552825
_publ_section_title
;
 Porous Organic Polymer from Aggregation-Induced Emission Macrocycle for
 White-Light Emission
;
_journal_issue                   19
_journal_name_full               Macromolecules
_journal_page_first              7863
_journal_paper_doi               10.1021/acs.macromol.8b01632
_journal_volume                  51
_journal_year                    2018
_chemical_formula_sum            'C62 H38 Cl4 N2 O4'
_chemical_formula_weight         1016.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.960(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.279(5)
_cell_length_b                   12.2498(16)
_cell_length_c                   12.5944(16)
_cell_measurement_reflns_used    6038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.32
_cell_volume                     5422.4(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_number            10114
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.686
_diffrn_reflns_theta_min         1.159
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
According to the solvent used in the crystallization process (ether), there
should be two ether molecules in the void of one unit cell.
;
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Flack x determined using 3067 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10114
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.0448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                7956
_reflns_number_total             10114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b01632_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        5422.4(12)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1552825
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              28166
_shelx_hkl_checksum              71246