Heterometallic Coordination Polymers Assembled from Trigonal Trinuclear Fe2Ni-Pivalate Blocks and Polypyridine Spacers: Topological Diversity, Sorption, and Catalytic Properties.
Sotnik, Svetlana A.; Polunin, Ruslan A.; Kiskin, Mikhail A.; Kirillov, Alexander M.; Dorofeeva, Victoria N.; Gavrilenko, Konstantin S.; Eremenko, Igor L.; Novotortsev, Vladimir M.; Kolotilov, Sergey V.; Inorganic chemistry 54 (2015) 5169–5181; doi:10.1021/ic503061z

data_4342761
_publ_section_title
;
 Heterometallic Coordination Polymers Assembled from Trigonal Trinuclear
 Fe2Ni-Pivalate Blocks and Polypyridine Spacers: Topological Diversity,
 Sorption, and Catalytic Properties.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5169
_journal_page_last               5181
_journal_paper_doi               10.1021/ic503061z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C50 H68 Fe2 N4 Ni O13'
_chemical_formula_weight         1103.49
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 92.110(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.164(4)
_cell_length_b                   17.071(5)
_cell_length_c                   31.150(9)
_cell_measurement_temperature    230(2)
_cell_volume                     6995(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.2648
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish-brown
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.422
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                4407
_reflns_number_total             13291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503061z_si_003.cif
_cod_data_source_block           compound3_230K
_cod_depositor_comments
'Adding full bibliography for 4342759--4342763.cif.'
_cod_original_cell_volume        6996(4)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4342761