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_4342760
_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            'C135 H180 Fe4 N12 Ni2 O26'
_chemical_formula_weight         2727.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.645(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.514(2)
_cell_length_b                   60.998(9)
_cell_length_c                   12.873(2)
_cell_measurement_temperature    296(2)
_cell_volume                     9715(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1245
_diffrn_reflns_av_sigmaI/netI    0.3081
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            42413
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         0.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         29160
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2683
_reflns_number_gt                9751
_reflns_number_total             29160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503061z_si_005.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 4342759--4342763.cif.'
_cod_original_cell_volume        9714(3)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4342760