Vinylpyrroles: solid-state structures and aggregation-induced emission properties
Okawara, Toru; Matsufuji, Yurina; Mizuno, Kouhei; Takehara, Kenji; Nagamura, Toshihiko; Iwasa, Seiji; RSC Advances 9 (2019) 22817–; doi:10.1039/C9RA04088A

data_7233258
_publ_section_title
;
 Vinylpyrroles: solid-state structures and aggregation-induced emission
 properties
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              22817
_journal_paper_doi               10.1039/C9RA04088A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C20 H25 N O8'
_chemical_formula_sum            'C20 H25 N O8'
_chemical_formula_weight         407.42
_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'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-24 deposited with the CCDC.    2019-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.80(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.82(11)
_cell_length_b                   12.78(6)
_cell_length_c                   17.52(9)
_cell_measurement_reflns_used    2004
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.36
_cell_volume                     4607(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.9877
_diffrn_measured_fraction_theta_max 0.9877
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10080
_diffrn_reflns_theta_full        23.4720
_diffrn_reflns_theta_max         23.47
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.4504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1462 before and 0.0732 after correction. The Ratio of minimum to maximum transmission is 0.6046. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.1751
_exptl_crystal_description       block
_exptl_crystal_F_000             1729.1292
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3233
_refine_diff_density_min         -0.3556
_refine_diff_density_rms         0.1117
_refine_ls_d_res_high            0.8922
_refine_ls_d_res_low             10.8536
_refine_ls_goodness_of_fit_ref   1.0483
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0483
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2312
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2124
_reflns_number_total             3367
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra04088a2.cif
_cod_data_source_block           kct81_a
_cod_original_cell_volume        4605(41)
_cod_database_code               7233258
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C14(H14a,H14b), C15(H15a,H15b), C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C16(H16a,H16b,H16c), C20(H20a,H20b,
 H20c), C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'