Pyrazine-bridged polymetallic copper–iridium clusters
Tickner, Ben. J.; Gammons, Richard; Whitwood, Adrian C.; Duckett, Simon B.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024007151

data_2023212
_publ_section_title
;
 Pyrazine-bridged polymetallic copper--iridium clusters
;
_journal_coeditor_code           WM5728
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024007151
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'{Cu20 Ir6 Cl8 (C21 H24 N2)6 (C4 H4 N2)3], 3.18C H4 O'
_chemical_formula_moiety
'C138 H156 Cl8 Cu20 Ir6 N18, 3.18(C H4 O) [+ solvent]'
_chemical_formula_sum            'C141.78 H168.72 Cl8 Cu20 Ir6 N18 O3.18'
_chemical_formula_weight         4876.63
_chemical_name_systematic        'Ben Tickner BJT004'
_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     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                84.392(3)
_cell_angle_beta                 82.291(2)
_cell_angle_gamma                85.686(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5708(3)
_cell_length_b                   14.8757(5)
_cell_length_c                   23.1383(7)
_cell_measurement_reflns_used    20996
_cell_measurement_temperature    110.5(8)
_cell_measurement_theta_max      75.8880
_cell_measurement_theta_min      3.5680
_cell_volume                     4258.7(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110.5(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.555
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.222
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_exptl_absorpt_process_details
;
[CrysAlisPro (Rigaku OD, 2024) using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       block
_exptl_crystal_F_000             2345
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.074
_refine_diff_density_max         3.008
_refine_diff_density_min         -2.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         15184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0427P)^2^+57.0220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                13473
_reflns_number_total             15184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5728.cif
_cod_data_source_block           I
_cod_original_cell_volume        4258.8(2)
_cod_database_code               2023212
_shelx_estimated_absorpt_t_min   0.242
_shelx_estimated_absorpt_t_max   0.448
_shelx_hkl_checksum              84382
_shelx_res_checksum              67496
_shelx_fab_checksum              58708