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_4342759
_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            'C60 H87 Fe2 N4 Ni O19'
_chemical_formula_weight         1338.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.817(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.917(6)
_cell_length_b                   34.750(18)
_cell_length_c                   23.067(12)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.83
_cell_measurement_theta_min      2.17
_cell_volume                     9440(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1734
_diffrn_reflns_av_sigmaI/netI    0.2814
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            75894
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.550
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         19292
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.2210
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2157
_reflns_number_gt                5158
_reflns_number_total             19292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503061z_si_004.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342759--4342763.cif.
;
_cod_original_cell_volume        9439(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342759