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_7001439
_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            'C22 H37 Cu Fe N3 O6'
_chemical_formula_weight         558.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0449(2)
_cell_length_b                   14.4543(3)
_cell_length_c                   22.8301(5)
_cell_measurement_reflns_used    11093
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.9998
_cell_measurement_theta_min      2.8867
_cell_volume                     2654.76(10)
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26655
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86059
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5197
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                4160
_reflns_number_total             5197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821407g.txt
_cod_data_source_block           janett3
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7001439