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_1570113
_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         'C192 H264 Cu56 Na O48 P12, F'
_chemical_formula_sum            'C192 H264 Cu56 F Na O48 P12'
_chemical_formula_weight         7311.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 99.1450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.9064(18)
_cell_length_b                   29.8892(15)
_cell_length_c                   25.6843(13)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.77
_cell_volume                     25699(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.983
_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  0.1661
_diffrn_reflns_av_unetI/netI     0.2471
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86532
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.207
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.656
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.6017.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       block
_exptl_crystal_F_000             14496
_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         1.010
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.000165(13)
_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   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         28179
_refine_ls_number_restraints     544
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.2533
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0933P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10334
_reflns_number_total             28179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04682f2.cif
_cod_data_source_block           2219463
_cod_depositor_comments
'Adding full bibliography for 1570109--1570116.cif.'
_cod_database_code               1570113
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.653
_shelx_estimated_absorpt_t_min   0.605
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              24163
_shelx_fab_checksum              49541
_olex2_exptl_crystal_mounting_method MiteGen
_olex2_submission_special_instructions 'No special instructions were received'