Tetrakis(μ~2~-ferrocenecarboxylato-κ^2^<i>O</i>:<i>O</i>')bis[(methanol-κ<i>O</i>)copper(II)] methanol disolvate
Artetxe, Beñat; Vitoria, Pablo; Pache, Aroa; Reinoso, Santiago; Gutiérrez-Zorrilla, Juan M.; Acta Crystallographica Section E 67 (2011) m1840–m1841; doi:10.1107/S1600536811050185

data_2232808
_publ_section_title
;
 Tetrakis(\m~2~-ferrocenecarboxylato-\k^2^<i>O</i>:<i>O</i>')bis[(methanol-\k<i>O</i>)copper(II)]
 methanol disolvate
;
_journal_coeditor_code           IS5012
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1840
_journal_page_last               m1841
_journal_paper_doi               10.1107/S1600536811050185
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu2 Fe4 (C5 H5)4 (C6 H4 O2)4 (C H4 O)2], 2C H4 O'
_chemical_formula_moiety         'C46 H44 Cu2 Fe4 O10, 2(C H4 O)'
_chemical_formula_sum            'C48 H52 Cu2 Fe4 O12'
_chemical_formula_weight         1171.40
_chemical_name_systematic
;
Tetrakis(\m-ferrocenecarboxylato-\k^2^<i>O</i>:<i>O</i>')bis[(methanol-
\k<i>O</i>)copper(II)] methanol disolvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.867(7)
_cell_angle_beta                 79.911(8)
_cell_angle_gamma                85.399(7)
_cell_formula_units_Z            1
_cell_length_a                   9.5112(8)
_cell_length_b                   9.5884(9)
_cell_length_c                   13.2478(14)
_cell_measurement_reflns_used    4954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.18
_cell_volume                     1136.17(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8197
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                2199
_reflns_number_total             3990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5012.cif
_cod_data_source_block           I
_cod_database_code               2232808
_cod_database_fobs_code          2232808