Template-assisted synthesis of isomeric copper(i) clusters with tunable structures showing photophysical and electrochemical properties.
Fang, Jun-Jie; Liu, Zheng; Shen, Yang-Lin; Xie, Yun-Peng; Lu, Xing; Chemical science 14 (2023) 12637–12644; doi:10.1039/d3sc04682f

data_1570110
_publ_section_title
;
 Template-assisted synthesis of isomeric copper(i) clusters with tunable
 structures showing photophysical and electrochemical properties.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              12637
_journal_page_last               12644
_journal_paper_doi               10.1039/d3sc04682f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C132 H218 Cu37 O53 P6 V12'
_chemical_formula_sum            'C132 H218 Cu37 O53 P6 V12'
_chemical_formula_weight         5801.13
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-27 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.1642(4)
_cell_length_b                   20.1642(4)
_cell_length_c                   100.293(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.843
_cell_volume                     35315.3(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       103
_diffrn_reflns_limit_l_min       -128
_diffrn_reflns_number            83490
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7518.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             17238
_exptl_crystal_preparation       solvothermal
_exptl_crystal_recrystallization_method MiteGen
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         16113
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0723P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10051
_reflns_number_total             16113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04682f2.cif
_cod_data_source_block           2219441
_cod_depositor_comments
'Adding full bibliography for 1570109--1570116.cif.'
_cod_original_cell_volume        35315.2(17)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               1570110
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.702
_shelx_estimated_absorpt_t_min   0.658
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              34202
_shelx_fab_checksum              50503
_olex2_exptl_crystal_mounting_method MiteGen
_olex2_submission_special_instructions 'No special instructions were received'