Salen-Based Coordination Polymers of Iron and the Rare Earth Elements
Asamanjoy Bhunia; Yanhua Lan; Valeriu Mereacre; Michael T. Gamer; Annie K. Powell; Peter W. Roesky; Inorganic Chemistry 50 (2011) 12697–12704; doi:10.1021/ic2018264

data_4327149
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Karlsruher Institut f\"ur Technologie (KIT) 
      Engesserstr. 15, Geb. 30.45
      76128 Karlsruhe
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@kit.edu
_publ_contact_author_fax         '+49/(0)721 608 44854'
_publ_contact_author_phone       '+49/(0)721 608 46117'
_publ_section_title
;
 Salen-Based Coordination Polymers of Iron and the Rare Earth Elements
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12697
_journal_page_last               12704
_journal_paper_doi               10.1021/ic2018264
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C51 H59 Cl2 Fe2 N11 O23 Y2, 4(C3 H7 N O)'
_chemical_formula_sum            'C63 H87 Cl2 Fe2 N15 O27 Y2'
_chemical_formula_weight         1846.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.39(3)
_cell_angle_beta                 74.19(3)
_cell_angle_gamma                77.21(3)
_cell_formula_units_Z            2
_cell_length_a                   13.430(3)
_cell_length_b                   14.799(3)
_cell_length_c                   21.553(4)
_cell_measurement_reflns_used    17933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.61
_cell_volume                     4018.9(16)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.1540
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42870
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.8175
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       prism
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.122
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         21161
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2457
_reflns_number_gt                9651
_reflns_number_total             21161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2018264_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4018.9(14)
_cod_database_code               4327149