A new silver cluster that emits bright-blue phosphorescence.
Yang, Jin-Sen; Zhang, Miao-Miao; Han, Zhen; Li, Hai-Yang; Li, Lin-Ke; Dong, Xi-Yan; Zang, Shuang-Quan; Mak, Thomas C. W.; Chemical communications (Cambridge, England) 56 (2020) 2451–2454; doi:10.1039/c9cc09439c

data_7125798
_publ_section_title
;
 A new silver cluster that emits bright-blue phosphorescence.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2451
_journal_page_last               2454
_journal_paper_doi               10.1039/c9cc09439c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C35 H23 Ag3 F9 N O6 P2, C H Cl3'
_chemical_formula_sum            'C36 H24 Ag3 Cl3 F9 N O6 P2'
_chemical_formula_weight         1229.46
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-11-18 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.39040(10)
_cell_length_b                   26.0236(2)
_cell_length_c                   13.09980(10)
_cell_measurement_reflns_used    12541
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.2630
_cell_measurement_theta_min      3.3990
_cell_volume                     4212.96(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (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_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_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    -43.00  24.00   0.50    0.50    --   45.50 -57.00-120.00  134
  2  \w     20.00 130.00   0.50    0.50    --   45.50  57.00  60.00  220
  3  \w     96.00 133.00   0.50    0.50    --   45.50  57.00 -90.00   74
  4  \w    -42.00  42.00   0.50    0.50    --   45.50 -38.00 150.00  168
  5  \w     14.00 135.00   0.50    1.46    --  100.10 -45.00 120.00  242
  6  \w     11.00  88.00   0.50    1.46    --  100.10   0.00-150.00  154
  7  \w     32.00 122.00   0.50    1.46    --  100.10 -61.00 120.00  180
  8  \w     11.00  36.00   0.50    1.46    --  100.10 -77.00 150.00   50
  9  \w    103.00 183.00   0.50    1.46    --  100.10   0.00-150.00  160
 10  \w     68.00 106.00   0.50    1.46    --  100.10 -77.00 150.00   76
 11  \w     11.00 132.00   0.50    1.46    --  100.10 -45.00 -60.00  242
 12  \w     71.00 152.00   0.50    1.46    --  100.10  61.00 -90.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0483249000
_diffrn_orient_matrix_UB_12      0.0527082000
_diffrn_orient_matrix_UB_13      -0.0311312000
_diffrn_orient_matrix_UB_21      -0.0162294000
_diffrn_orient_matrix_UB_22      0.0118838000
_diffrn_orient_matrix_UB_23      0.1130927000
_diffrn_orient_matrix_UB_31      0.1137951000
_diffrn_orient_matrix_UB_32      0.0241193000
_diffrn_orient_matrix_UB_33      0.0122225000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.726
_diffrn_reflns_theta_min         3.397
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0472P)^2^+7.5182P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7309
_reflns_number_total             8179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09439c2.cif
_cod_data_source_block           NC_Ag6
_cod_depositor_comments          'Adding full bibliography for 7125798.cif.'
_cod_database_code               7125798
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: F1(0.5) F1B(0.5) F2(0.5) F2B(0.5) F3(0.5) F3B(0.5) F4(0.5)
 F4B(0.5) F5(0.5) F5B(0.5) F6(0.5) F6B(0.5)
4.a Ternary CH refined with riding coordinates:
 C36(H36)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_shelx_res_checksum              68173
_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 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.716