Robotic exploration of amino-acid functionalised molybdenum blue polyoxometalate nanoclusters
Guo, Haiyang; He, Donglin; Long, De-Liang; Cronin, Leroy; Chemical Communications 61 (2025) 7121–7124; doi:10.1039/D5CC00703H

data_7134380
_publ_section_title
;
 Robotic exploration of amino-acid functionalised molybdenum blue
 polyoxometalate nanoclusters
;
_journal_issue                   39
_journal_name_full               'Chemical Communications'
_journal_page_first              7121
_journal_page_last               7124
_journal_paper_doi               10.1039/D5CC00703H
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C126 H1332 Mo308 N14 Na12 O1519'
_chemical_formula_weight         57181.38
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-29 deposited with the CCDC.	2025-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.9010(10)
_cell_angle_beta                 94.7110(10)
_cell_angle_gamma                95.1660(10)
_cell_formula_units_Z            1
_cell_length_a                   30.4172(2)
_cell_length_b                   34.0113(2)
_cell_length_c                   46.8336(2)
_cell_measurement_reflns_used    446824
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.30
_cell_volume                     47951.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            1816573
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_min         2.200
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             27406
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.10
_refine_diff_density_min         -1.89
_refine_diff_density_rms         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6438
_refine_ls_number_reflns         169615
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+263.5025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                127073
_reflns_number_total             169615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00703h2.cif
_cod_data_source_block           ghy025_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134378--7134381.cif.
;
_cod_database_code               7134380
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              52393