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_1570116
_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         'C180 H288 Cu56 Na O42 P12, F'
_chemical_formula_sum            'C180 H288 Cu56 F Na O42 P12'
_chemical_formula_weight         7095.96
_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   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                 94.7660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.0489(7)
_cell_length_b                   19.6875(6)
_cell_length_c                   33.1286(10)
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.134
_cell_measurement_theta_min      2.78
_cell_volume                     13031.1(7)
_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 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            109503
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.285
_diffrn_source                   '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    4.586
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0654 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.7524.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       block
_exptl_crystal_F_000             7056
_exptl_crystal_preparation       Solvothermal
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.00013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1447
_refine_ls_number_reflns         32248
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0896P)^2^+24.6201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15372
_reflns_number_total             32248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04682f2.cif
_cod_data_source_block           2219449
_cod_depositor_comments
'Adding full bibliography for 1570109--1570116.cif.'
_cod_database_code               1570116
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.657
_shelx_estimated_absorpt_t_min   0.609
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              46700
_shelx_fab_checksum              6802
_olex2_exptl_crystal_mounting_method MiteGen
_olex2_submission_special_instructions 'No special instructions were received'