Self-assembly of singlet-emitting double-helical silver dimers: the curious coordination chemistry and fluorescence of bisquinolylpyridone.
Farrow, Charlotte M. A.; Akien, Geoffrey R.; Halcovitch, Nathan R.; Platts, James A.; Coogan, M. P.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3906–3912; doi:10.1039/c7dt04744d

data_7045596
_publ_section_title
;
 Self-assembly of singlet-emitting double-helical silver dimers: the
 curious coordination chemistry and fluorescence of bisquinolylpyridone.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3906
_journal_page_last               3912
_journal_paper_doi               10.1039/c7dt04744d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C23 H15 N3 O'
_chemical_formula_sum            'C23 H15 N3 O'
_chemical_formula_weight         349.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6279(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.3237(5)
_cell_length_b                   3.84158(8)
_cell_length_c                   35.9106(8)
_cell_measurement_reflns_used    7031
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6160
_cell_measurement_theta_min      4.2320
_cell_volume                     3629.98(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_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      100(2)
_diffrn_detector_area_resol_mean 5.2303
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_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   -111.00 -15.00   1.00   10.00    --  -41.77 -57.00  60.00   96
  2  \w    -64.00  27.00   1.00   10.00    --  -41.77  57.00-150.00   91
  3  \w     15.00  82.00   1.00   10.00    --   41.77 -99.00   0.00   67
  4  \w     11.00  87.00   1.00   10.00    --   41.77  77.00-120.00   76
  5  \w    -30.00  63.00   1.00   10.00    --   41.77 -38.00 -90.00   93
  6  \w     77.00 115.00   1.00   40.00    --  111.00-111.00 -30.00   38
  7  \w    105.00 148.00   1.00   40.00    --  111.00  15.00  90.00   43
  8  \w    109.00 149.00   1.00   40.00    --  111.00 111.00 120.00   40
  9  \w     48.00 111.00   1.00   40.00    --  111.00 -45.00-120.00   63
 10  \w    108.00 174.00   1.00   40.00    --  111.00 111.00  90.00   66
 11  \w     77.00 142.00   1.00   40.00    --  111.00 178.00  90.00   65
 12  \w     48.00 136.00   1.00   40.00    --  111.00 -61.00  60.00   88
 13  \w     75.00 114.00   1.00   40.00    --  111.00-111.00  30.00   39
 14  \w     39.00  66.00   1.00   40.00    --  111.00-111.00-120.00   27
 15  \w     89.00 176.00   1.00   40.00    --  111.00  45.00-180.00   87
 16  \w    118.00 145.00   1.00   40.00    --  111.00 178.00  30.00   27
 17  \w     31.00  97.00   1.00   40.00    --  111.00 -94.00  60.00   66
 18  \w     67.00  97.00   1.00   40.00    --  111.00 178.00  30.00   30
 19  \w    139.00 166.00   1.00   40.00    --  111.00 111.00   0.00   27
 20  \w     92.00 156.00   1.00   40.00    --  111.00  77.00 120.00   64
 21  \w    128.00 155.00   1.00   40.00    --  111.00 111.00 150.00   27
 22  \w     88.00 175.00   1.00   40.00    --  111.00  15.00 -90.00   87
 23  \w     37.00  46.00   1.00   40.00    --  111.00 -30.00 150.00    9
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            13526
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.589
_diffrn_reflns_theta_min         3.359
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0563P)^2^+2.2844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3337
_reflns_number_total             3752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04744d2.cif
_cod_data_source_block           mc170
_cod_depositor_comments
'Adding full bibliography for 7045596--7045600.cif.'
_cod_original_cell_volume        3629.97(13)
_cod_database_code               7045596
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C7(H7), C3(H3), C17(H17), C21(H21), C11(H11), C16(H16), C2(H2A),
 C20(H20), C19(H19), C13(H13), C5(H5), C4(H4), C8(H8)
;
_shelx_res_checksum              8260
_shelx_fab_checksum              5112
_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
;