Redox-Active Porous Coordination Polymers Prepared by Trinuclear Heterometallic Pivalate Linking with the Redox-Active Nickel(II) Complex: Synthesis, Structure, Magnetic and Redox Properties, and Electrocatalytic Activity in Organic Compound Dehalogenation in Heterogeneous Medium.
Lytvynenko, A. S.; Kolotilov, S. V.; Kiskin, M. A.; Cador, O.; Golhen, S.; Aleksandrov, G. G.; Mishura, A. M.; Titov, V. E.; Ouahab, L.; Eremenko, I. L.; Novotortsev, V. M.; Inorganic chemistry 53 (2014) 4970–4979; doi:10.1021/ic403167m

data_4338270
_publ_section_title
;
 Redox-Active Porous Coordination Polymers Prepared by Trinuclear
 Heterometallic Pivalate Linking with the Redox-Active Nickel(II) Complex:
 Synthesis, Structure, Magnetic and Redox Properties, and Electrocatalytic
 Activity in Organic Compound Dehalogenation in Heterogeneous Medium.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4970
_journal_page_last               4979
_journal_paper_doi               10.1021/ic403167m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C132 H162 Co2 Fe4 N24 Ni3 O32'
_chemical_formula_weight         3114.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                   35.593(3)
_cell_length_b                   23.278(2)
_cell_length_c                   28.870(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.52
_cell_volume                     23920(3)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            111489
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7952
_exptl_absorpt_correction_T_min  0.7373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_platon_squeeze_details
;
;
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         20879
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0991
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.2988
_reflns_number_gt                13825
_reflns_number_total             20879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403167m_si_003.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 4338270--4338271.cif.'
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               4338270