Reaction chemistry of 1,1′-ferrocene dicarboxylate towards M(ii) salts (M = Co, Ni, Cu): solid-state structure and electrochemical, electronic and magnetic properties of bi- and tetrametallic complexes and coordination polymers
Kühnert, J.; Rüffer, T.; Ecorchard, P.; Bräuer, B.; Lan, Y.; Powell, A. K.; Lang, H.; Dalton Transactions  (2009) 4499–4508; doi:10.1039/b821407g

data_7001440
_publ_section_title
;
 Reaction chemistry of 1,1&#x2032;-ferrocene dicarboxylate towards
 M(ii) salts (M = Co, Ni, Cu): solid-state structure and
 electrochemical, electronic and magnetic properties of bi- and
 tetrametallic complexes and coordination polymers
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4499
_journal_page_last               4508
_journal_paper_doi               10.1039/b821407g
_journal_year                    2009
_chemical_formula_sum            'C40 H54 Cl12 Fe2 N4 Ni2 O9'
_chemical_formula_weight         1389.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 94.546(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.2744(14)
_cell_length_b                   10.9841(6)
_cell_length_c                   22.8662(10)
_cell_measurement_reflns_used    28492
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.9998
_cell_measurement_theta_min      2.9529
_cell_volume                     5576.9(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.10 (release nn-09-2007 CrysAlis171 .NET)
(compiled Sep 27 2007,17:40:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.10 (release nn-09-2007 CrysAlis171 .NET)
(compiled Sep 27 2007,17:40:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.10 (release nn-09-2007 CrysAlis171 .NET)
(compiled Sep 27 2007,17:40:02)
;
_computing_publication_material  shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52978
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77961
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow_green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.6025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                8288
_reflns_number_total             11012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821407g.txt
_cod_data_source_block           janett6
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001440