Rotors tailoring molecular stacking for constructing multi-stimuli-responsive luminescent materials.
Liu, Zheng-Fei; Zeng, Lan; Niu, Li-Ya; Yang, Qing-Zheng; Chemical communications (Cambridge, England) 59 (2023) 2453–2456; doi:10.1039/d2cc06847h

data_7131269
_publ_section_title
;
 Rotors tailoring molecular stacking for constructing
 multi-stimuli-responsive luminescent materials.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2453
_journal_page_last               2456
_journal_paper_doi               10.1039/d2cc06847h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C17 H15 B F2 N2 O2 S'
_chemical_formula_sum            'C17 H15 B F2 N2 O2 S'
_chemical_formula_weight         360.18
_chemical_name_systematic
difluoroboron-1-(1-ethyl-1H-pyrrol-2-yl)-3-oxo-3-(1-(thiophen-2-yl)-1H-pyrrol-2-yl)prop-2-en-1-one
_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     iterative
_audit_creation_date             2022-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-27 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                76.416(2)
_cell_angle_beta                 89.655(2)
_cell_angle_gamma                79.328(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3035(2)
_cell_length_b                   9.1624(3)
_cell_length_c                   12.5664(3)
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9750
_cell_measurement_theta_min      3.5860
_cell_volume                     802.63(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     30.00 118.00   0.50    0.05    --   47.03  66.00  19.00  176
  2  \w     88.00 132.00   0.50    0.08    --  104.75  61.00 120.00   88
  3  \w     92.00 155.00   0.50    0.08    --  104.75  30.00 150.00  126
  4  \w     96.00 169.00   0.50    0.08    --  104.75  66.00  19.00  146
  5  \w     84.00 111.00   0.50    0.08    --  104.75  77.00-150.00   54
  6  \w    125.00 150.00   0.50    0.08    --  104.75  77.00-150.00   50
  7  \w     -6.00  20.00   0.50    0.05    --  -47.03  66.00  19.00   52
  8  \w    -23.00  28.00   0.50    0.05    --  -47.03  19.00 -30.00  102
  9  \w    -43.00 -15.00   0.50    0.05    --  -47.03  66.00  19.00   56
 10  \w     -9.00  26.00   0.50    0.05    --  -47.03  19.00-180.00   70
 11  \w    -12.00  15.00   0.50    0.05    --   47.03 -66.00-115.00   54
 12  \w     29.00  55.00   0.50    0.05    --   47.03 -66.00-115.00   52
 13  \w    151.00 178.00   0.50    0.08    --  104.75 125.00 -60.00   54
 14  \w     79.00 131.00   0.50    0.08    --  104.75 125.00 -60.00  104
 15  \w     32.00  67.00   0.50    0.08    --  104.75 -61.00  30.00   70
 16  \w     35.00  69.00   0.50    0.08    --  104.75 -61.00  60.00   68
 17  \w     36.00  72.00   0.50    0.08    --  104.75 -61.00 -30.00   72
 18  \w     45.00 108.00   0.50    0.08    --  104.75 -77.00-120.00  126
 19  \w     37.00  81.00   0.50    0.08    --  104.75 -66.00-115.00   88
 20  \w     75.00 108.00   0.50    0.08    --  104.75 -94.00 -30.00   66
 21  \w     34.00  84.00   0.50    0.08    --  104.75-125.00-120.00  100
 22  \w     89.00 117.00   0.50    0.08    --  104.75-125.00-120.00   56
 23  \w     83.00 124.00   0.50    0.08    --  104.75-134.00   2.30   82
 24  \w     54.00 112.00   0.50    0.08    --  104.75-125.00  90.00  116
 25  \w     26.00  85.00   0.50    0.05    --   47.03-125.00 120.00  118
 26  \w   -103.00 -31.00   0.50    0.08    -- -102.00  77.00-180.00  144
 27  \w    -66.00 -31.00   0.50    0.08    -- -102.00  77.00 -90.00   70
 28  \w    -80.00 -54.00   0.50    0.08    -- -102.00 125.00 120.00   52
 29  \w   -114.00 -88.00   0.50    0.08    -- -102.00 125.00 120.00   52
 30  \w    -75.00 -34.00   0.50    0.08    -- -102.00  66.00  19.00   82
 31  \w   -115.00 -90.00   0.50    0.08    -- -102.00 -61.00 -30.00   50
 32  \w   -171.00-122.00   0.50    0.08    -- -102.00 -61.00 -30.00   98
 33  \w   -171.00 -92.00   0.50    0.08    -- -102.00 -45.00 -60.00  158
 34  \w   -168.00-113.00   0.50    0.08    -- -102.00 -66.00-115.00  110
 35  \w   -111.00 -30.00   0.50    0.05    --  -47.03 -66.00-115.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1289888000
_diffrn_orient_matrix_UB_12      0.0984910000
_diffrn_orient_matrix_UB_13      0.0643044000
_diffrn_orient_matrix_UB_21      0.0562673000
_diffrn_orient_matrix_UB_22      0.1451563000
_diffrn_orient_matrix_UB_23      -0.0709281000
_diffrn_orient_matrix_UB_31      -0.1622963000
_diffrn_orient_matrix_UB_32      0.0161300000
_diffrn_orient_matrix_UB_33      -0.0822516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8646
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.323
_diffrn_reflns_theta_min         3.621
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_preparation       volatilization
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0437P)^2^+0.4118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3083
_reflns_number_total             3208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06847h2.cif
_cod_data_source_block           20220827f-snng100k_auto
_cod_depositor_comments
'Adding full bibliography for 7131269--7131270.cif.'
_cod_database_code               7131269
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O S N B F'
_diffrn_oxdiff_digest_frames
;
01c03b1823168142c9ba2315f1b93104f6000943b40
;
_diffrn_oxdiff_digest_hkl
;
01c37493085bc32c1192419ce54b19b8843c8e
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C9(H9), C8(H8), C13(H13), C19(H19), C14(H14), C15(H15),
 C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c)
;
_shelx_res_checksum              24890
_shelx_hkl_checksum              96275
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.876