Bis(μ-ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)] methanol disolvate
Liu, Jianmin; Li, Yuanyuan; Li, Dacheng; Acta Crystallographica Section E 68 (2012) m6–m7; doi:10.1107/S1600536811051245

data_2233224
_publ_section_title
;
 Bis(\m-ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)]
 methanol disolvate
;
_journal_coeditor_code           KP2371
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m6
_journal_page_last               m7
_journal_paper_doi               10.1107/S1600536811051245
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Er2 Fe6 (C5 H5)6 (C6 H4 O2)6 (C H4 O)2 (H2 O)2], 2C H4 O'
_chemical_formula_moiety         'C70 H74 Er2 Fe6 O18'
_chemical_formula_sum            'C70 H74 Er2 Fe6 O18'
_chemical_formula_weight         1872.91
_chemical_name_systematic
;
Bis(\m-
ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)]
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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.773(2)
_cell_angle_beta                 74.8890(10)
_cell_angle_gamma                66.1530(10)
_cell_formula_units_Z            1
_cell_length_a                   12.0562(14)
_cell_length_b                   12.115(3)
_cell_length_c                   13.3198(17)
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0085
_cell_measurement_theta_min      2.1895
_cell_volume                     1714.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9011
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.720
_exptl_absorpt_correction_T_max  0.5541
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0386P)^2^+1.2739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                4840
_reflns_number_total             5965
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2371.cif
_cod_data_source_block           I
_cod_database_code               2233224
_cod_database_fobs_code          2233224