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_7001442
_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            'C146.75 H202.75 Cl8.25 Co8 Fe8 N16 O36'
_chemical_formula_weight         3977.70
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                90.00
_cell_angle_beta                 90.1150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0824(2)
_cell_length_b                   21.9992(2)
_cell_length_c                   35.3834(3)
_cell_measurement_reflns_used    16138
_cell_measurement_temperature    100
_cell_measurement_theta_max      61.43
_cell_measurement_theta_min      3.85
_cell_volume                     17189.0(3)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'oxford gemini s'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            35436
_diffrn_reflns_theta_full        61.50
_diffrn_reflns_theta_max         61.50
_diffrn_reflns_theta_min         3.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    12.885
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8190
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.283
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2020
_refine_ls_number_reflns         16245
_refine_ls_number_restraints     1209
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+10.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                13711
_reflns_number_total             16245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821407g.txt
_cod_data_source_block           jk007
_cod_original_cell_volume        17189.1(3)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7001442