Building a two-dimensional network from mixed-valence copper units held together by acetone bridges
Hietsoi, Oleksandr; Filatov, Alexander S.; Petrukhina, Marina A.; Acta Crystallographica Section C 69 (2013) 1416–1420; doi:10.1107/S0108270113025559

data_2019284
_publ_section_title
;
 Building a two-dimensional network from mixed-valence copper units held
 together by acetone bridges
;
_journal_coeditor_code           FA3322
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1416
_journal_page_last               1420
_journal_paper_doi               10.1107/S0108270113025559
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu10 (C2 F3 O2)12 (C3 H6 O1)2]'
_chemical_formula_moiety         'C30 H12 Cu10 F36 O26'
_chemical_formula_sum            'C30 H12 Cu10 F36 O26'
_chemical_formula_weight         2107.80
_chemical_name_systematic
Di-\m~2~-acetone-di-\m~3~-trifluoroacetato-deca-\m~2~-trifluoroacetato-octacopper(I)dicopper(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                94.586(2)
_cell_angle_beta                 90.880(2)
_cell_angle_gamma                107.708(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4999(12)
_cell_length_b                   11.1689(15)
_cell_length_c                   32.202(4)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.21
_cell_volume                     2900.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            24771
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         12733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0582P)^2^+1.4275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                9129
_reflns_number_total             12733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3322.cif
_cod_data_source_block           I
_cod_database_code               2019284