Studying how small silver clusters grow and their optical properties.
Peter, Blessing D.; Yi, Qiuhao; Luo, Zhixun; Nanoscale 17 (2025) 19821–19827; doi:10.1039/d5nr01269d

data_1574900
_publ_section_title
;
 Studying how small silver clusters grow and their optical properties.
;
_journal_issue                   34
_journal_name_full               Nanoscale
_journal_page_first              19821
_journal_page_last               19827
_journal_paper_doi               10.1039/d5nr01269d
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C34 H28 Ag2 N4 O6 P2, C H2 Cl2'
_chemical_formula_sum            'C35 H30 Ag2 Cl2 N4 O6 P2'
_chemical_formula_weight         951.21
_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     dual
_audit_creation_date             2025-05-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                85.200(3)
_cell_angle_beta                 72.917(3)
_cell_angle_gamma                78.512(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8363(4)
_cell_length_b                   12.1943(4)
_cell_length_c                   13.6499(5)
_cell_measurement_reflns_used    16519
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      30.6870
_cell_measurement_theta_min      1.5870
_cell_volume                     1844.85(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.840
_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    -33.00  67.00   0.50    1.36    --  -10.70  45.00 -18.14  200
  2  \w   -100.00 -22.00   0.50    1.36    --  -10.70  45.00 162.09  156
  3  \w    -93.00 -41.00   0.50    1.36    --  -10.70  45.00  90.00  104
  4  \w    -25.00  78.00   0.50    1.36    --  -10.70  45.00  90.00  206
  5  \w   -100.00 -35.00   0.50    1.36    --  -10.70  45.00  30.00  130
  6  \w     -7.00  36.00   0.50    1.36    --  -10.70  45.00  30.00   86
  7  \w     43.00  78.00   0.50    1.36    --  -10.70  45.00 173.94   70
  8  \w    -81.00 -38.00   0.50    1.36    --  -10.70  45.00 -18.14   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0380270000
_diffrn_orient_matrix_UB_12      0.0385325000
_diffrn_orient_matrix_UB_13      0.0372428000
_diffrn_orient_matrix_UB_21      0.0481128000
_diffrn_orient_matrix_UB_22      -0.0003945000
_diffrn_orient_matrix_UB_23      0.0211633000
_diffrn_orient_matrix_UB_31      0.0174925000
_diffrn_orient_matrix_UB_32      0.0451747000
_diffrn_orient_matrix_UB_33      -0.0335032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.011
_diffrn_reflns_theta_min         1.561
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9872
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.1834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8210
_reflns_number_total             9872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr01269d2.cif
_cod_data_source_block           mx11115
_cod_depositor_comments
'Adding full bibliography for 1574898--1574913.cif.'
_cod_database_code               1574900
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         AgNOPCHCl
_diffrn_oxdiff_ac3_digest_frames
;
0117acc97f45768acac7705c37a0702ac700028ecdc
;
_diffrn_oxdiff_ac3_digest_hkl
;
01d65e4a14e49633b683daddae5faf974c1705
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl2 \\sim C35: within 1.9A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.9A
3. Others
 Sof(H35C)=Sof(H35D)=Sof(Cl2A)=1-FVAR(1)
 Sof(Cl2)=Sof(H35A)=Sof(H35B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C35(H35C,H35D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34)
;
_shelx_res_checksum              86714
_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 1.703
_oxdiff_exptl_absorpt_empirical_full_min 0.568