Crystal structure of paddle-wheel sandwich-type [Cu2{(CH3)2CO}{μ-Fe(η5-C5H4C[triple-bond]N)2}3](BF4)2·(CH3)2CO
Strehler, Frank; Korb, Marcus; Lang, Heinrich; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 244–; doi:10.1107/S2056989015001760

data_2019826
_publ_section_title
;
 Crystal structure of paddle-wheel sandwich-type
 [Cu2{(CH3)2CO}{\m-Fe(\h5-C5H4C[triple-bond]N)2}3](BF4)2&#x00B7;(CH3)2CO
;
_journal_coeditor_code           WM5104
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              244
_journal_paper_doi               10.1107/S2056989015001760
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu2 Fe3 (C6 H4 N1)6 (C3 H6 O)] (B F4)2, C3 H6 O'
_chemical_formula_moiety         'C39 H30 Cu2 Fe3 N6 O 2+, 2(B F4 -), C3 H6 O'
_chemical_formula_sum            'C42 H36 B2 Cu2 F8 Fe3 N6 O2'
_chemical_formula_weight         1125.02
_chemical_name_systematic
;(Acetone-\k<i>O</i>)tris(\m-ferrocene-1,1'-dicarbonitrile-\k^2^<i>N</i>:<i>N</i>')dicopper(I) bis(tetrafluoridoborate) acetone
monosolvate
;
_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           SHELXL-2013
_cell_angle_alpha                72.942(10)
_cell_angle_beta                 82.968(7)
_cell_angle_gamma                87.936(8)
_cell_formula_units_Z            2
_cell_length_a                   7.9947(6)
_cell_length_b                   13.9384(18)
_cell_length_c                   19.923(2)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      68.9491
_cell_measurement_theta_min      3.3116
_cell_volume                     2106.5(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and SHELXTL (Sheldrick,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Gemini CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18279
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0708P)^2^+0.1006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                6793
_reflns_number_total             7318
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5104sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2106.4(4)
_cod_database_code               2019826
_cod_database_fobs_code          2019826
_shelx_hkl_checksum              23478