Tetrakis[μ~2~-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(μ~3~-2-methylpropan-2-olato)octacopper(I)
Purdy, Andrew P.; Butcher, Ray J.; Acta Crystallographica Section E 77 (2021) 668–671; doi:10.1107/S2056989021005429

data_2243843
_publ_section_title
;
 Tetrakis[\m~2~-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(\m~3~-2-methylpropan-2-olato)octacopper(I)
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_journal_coeditor_code           ZN2004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              668
_journal_page_last               671
_journal_paper_doi               10.1107/S2056989021005429
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu8 (C4 H9 O)4 (C4 F9 O)4]'
_chemical_formula_moiety         'C32 H36 Cu8 F36 O8'
_chemical_formula_sum            'C32 H36 Cu8 F36 O8'
_chemical_formula_weight         1740.93
_chemical_name_systematic
Tetrakis[\m~2~-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(\m~3~-2-methylpropan-2-olato)octacopper(I)
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.0040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3302(2)
_cell_length_b                   19.5926(5)
_cell_length_c                   13.1516(3)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      2.61
_cell_volume                     2612.88(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.335
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         12618
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0408P)^2^+4.7990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                9717
_reflns_number_total             12618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2004sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243843
_shelx_hkl_checksum              94825
_shelx_res_checksum              44685
_cod_database_fobs_code 2243843