Formation of a nonanuclear copper(II) cluster with 3,5-dimethylpyrazolate starting from an NHC complex of copper(I) chloride
Dodds, Christopher A.; Kennedy, Alan R.; Acta Crystallographica Section E 76 (2020) 1486–1490; doi:10.1107/S2056989020011275

data_2243550
_publ_section_title
;
 Formation of a nonanuclear copper(II) cluster with 3,5-dimethylpyrazolate
 starting from an NHC complex of copper(I) chloride
;
_journal_coeditor_code           HB7934
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1486
_journal_page_last               1490
_journal_paper_doi               10.1107/S2056989020011275
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'(C19 H21 N2)2 [Cu9 (C5 H7 N2)8 Cl6 (O H)6], 2C H Cl3'
_chemical_formula_moiety
'2(C19 H21 N2 +), C40 H62 Cl6 Cu9 N16 O6 2-, 2(C H Cl3)'
_chemical_formula_sum            'C80 H106 Cl12 Cu9 N20 O6'
_chemical_formula_weight         2441.10
_chemical_name_systematic
;Bis[1,3-bis(2,6-dimethylphenyl)imidazolium]
di-\m-chlorido-tetrachloridooctakis(\m-3,5-dimethylpyrazolato)hexa-\m~3~-hydroxido-nonacopper(II) chloroform disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.143(3)
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_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020), <i>OLEX2</i>  Dolomanov <i>et
al.</i>,  2003)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Rigaku AFC12 Saturn724+ CCD'
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'sealed tube'
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_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2012)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       Block
_exptl_crystal_F_000             1239
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         11446
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0746P)^2^+4.3606P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                10024
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_reflns_threshold_expression     'I > 2\s(I)'
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