Mass spectrometry guided surface modification of a tellurate ion templated 36-nucleus silver alkynyl nanocluster
Hou, Lin-Lin; Li, Hong-Jing; Yu, Dong-Nan; Cheng, Xun; Yao, Zi-Xuan; Liu, Kuan-Guan; Yan, Xiao-Wei; CrystEngComm 23 (2021) 7202–7205; doi:10.1039/D1CE01061A

data_7243722
_publ_section_title
;
 Mass spectrometry guided surface modification of a tellurate ion
 templated 36-nucleus silver alkynyl nanocluster
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7202
_journal_page_last               7205
_journal_paper_doi               10.1039/D1CE01061A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C152 H162 Ag36 F44 O30 Te'
_chemical_formula_weight         7315.73
_chemical_name_common            (TeO6)Ag36(CCtBu)18(tfa)8(F5PhCO2)4
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-10 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                65.240(2)
_cell_angle_beta                 66.895(2)
_cell_angle_gamma                69.537(2)
_cell_formula_units_Z            1
_cell_length_a                   17.5326(11)
_cell_length_b                   18.5686(11)
_cell_length_c                   19.6507(11)
_cell_measurement_reflns_used    9183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.65
_cell_volume                     5210.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            106968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.525
_diffrn_reflns_theta_min         2.528
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3454
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.754
_exptl_transmission_factor_min   0.513
_platon_squeeze_details
;
;
_refine_diff_density_max         5.723
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1223
_refine_ls_number_reflns         31325
_refine_ls_number_restraints     1175
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0520P)^2^+43.2558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26520
_reflns_number_total             31325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01061a2.cif
_cod_data_source_block           P
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243722.cif.
;
_cod_database_code               7243722
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.485
_shelx_estimated_absorpt_t_max   0.766
_shelx_res_checksum              52790