Blue-emitting acridine-tagged silver(i)-bis-N-heterocyclic carbene
Prabusankar, Ganesan; Muthukumaran, Nirmala; Vaddamanu, Moulali; Raju, Gembali; Velappan, Kavitha; Sathyanarayana, Arruri; Masaya, Yamane; Sugiyama, Shohei; Hisano, Kyohei; Tsutsumi, Osamu; RSC Advances 9 (2019) 7543–; doi:10.1039/C9RA00281B

data_7234998
_publ_section_title
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 Blue-emitting acridine-tagged silver(i)-bis-N-heterocyclic carbene
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7543
_journal_paper_doi               10.1039/C9RA00281B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C27 H29 Ag N5, F6 P'
_chemical_formula_sum            'C27 H29 Ag F6 N5 P'
_chemical_formula_weight         676.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-11-15 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.76382(19)
_cell_length_b                   15.1103(4)
_cell_length_c                   24.2613(6)
_cell_measurement_reflns_used    4866
_cell_measurement_temperature    298
_cell_measurement_theta_max      69.7460
_cell_measurement_theta_min      4.6790
_cell_volume                     2819.63(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9830
_diffrn_measured_fraction_theta_max 0.9830
_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     13.00  65.00   1.00    1.00    --    0.00  57.00  90.00   52
  2  \w     38.00  64.00   1.00    1.75    --   54.00  57.00   0.00   26
  3  \w     70.00 120.00   1.00    1.75    --   54.00  57.00 -30.00   50
  4  \w     88.00 113.00   1.00    1.75    --   54.00  57.00   0.00   25
  5  \w     82.00 174.00   1.00    1.75    --  108.00  38.00  90.00   92
  6  \w    138.00 175.00   1.00    1.75    --  108.00 111.00  60.00   37
  7  \w    111.00 137.00   1.00    1.75    --  108.00 178.00  90.00   26
  8  \w    107.00 133.00   1.00    1.75    --  108.00 111.00 178.00   26
  9  \w     33.00  64.00   1.00    1.75    --   54.00  57.00 -30.00   31
 10  \w     47.00 131.00   1.00    1.75    --  108.00 -50.00 -90.00   84
 11  \w     52.00 123.00   1.00    1.75    --  108.00 -50.00   0.00   71
 12  \w     51.00 113.00   1.00    1.75    --  108.00-111.00-120.00   62
 13  \w     49.00  86.00   1.00    1.75    --   54.00 -77.00-180.00   37
 14  \w     -7.00  58.00   1.00    1.75    --   54.00 -77.00  30.00   65
 15  \w     49.00  86.00   1.00    1.75    --  108.00-111.00  60.00   37
 16  \w    -15.00  62.00   1.00    1.75    --   54.00 -77.00 150.00   77
 17  \w    -23.00  20.00   1.00    1.00    --    0.00 -57.00-120.00   43
 18  \w     62.00 147.00   1.00    1.75    --  108.00 178.00-120.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329408000
_diffrn_orient_matrix_UB_12      -0.0714695000
_diffrn_orient_matrix_UB_13      -0.0425910000
_diffrn_orient_matrix_UB_21      0.0144846000
_diffrn_orient_matrix_UB_22      -0.0706970000
_diffrn_orient_matrix_UB_23      0.0461788000
_diffrn_orient_matrix_UB_31      -0.1970600000
_diffrn_orient_matrix_UB_32      -0.0170808000
_diffrn_orient_matrix_UB_33      -0.0126404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10683
_diffrn_reflns_theta_full        69.8721
_diffrn_reflns_theta_max         69.87
_diffrn_reflns_theta_min         3.45
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1374.3970
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.0574
_refine_diff_density_min         -0.6643
_refine_diff_density_rms         0.1000
_refine_ls_d_res_high            0.8211
_refine_ls_d_res_low             12.7923
_refine_ls_goodness_of_fit_ref   1.0462
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0462
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+2.2882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -7
_reflns_number_gt                4326
_reflns_number_total             5251
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra00281b2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7234998
_chemical_oxdiff_formula         'C20 H20 N3 Ag'
_reflns_odcompleteness_completeness 99.75
_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 Ternary CH refined with riding coordinates:
 C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C7(H7a,H7b)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C18(H18), C17(H17), C16(H16), C14(H14), C5(H5),
 C6(H6), C3(H3), C2(H2)
2.d Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C27(H27a,H27b,
 H27c)
;
_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 1.772
_oxdiff_exptl_absorpt_empirical_full_min 0.690