Temperature-Dependent in Situ Ligand Cyclization via C=C Coupling and Formation of a Spin-Crossover Iron(II) Coordination Polymer
Feng-Lei Yang; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng; Inorganic Chemistry 50 (2011) 911–917; doi:10.1021/ic101490a

data_4324301
_publ_contact_author_address
;
Department of Chemistry
Xiamen University
Xiamen 361005
P. R. China
;
_publ_contact_author_email       taojun@xmu.edu.cn
_publ_contact_author_name        'Prof. Jun Tao'
_publ_contact_author_phone       86-592-2188138
_publ_section_title
;
 Temperature-Dependent in Situ Ligand Cyclization via C=C Coupling and
 Formation of a Spin-Crossover Iron(II) Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              911
_journal_page_last               917
_journal_paper_doi               10.1021/ic101490a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C36 H32 Cl4 Fe N10 O4 S2'
_chemical_formula_weight         930.51
_chemical_name_systematic
; 

 ? 

;
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 93.353(6)
_cell_angle_gamma                90.00
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_cell_length_b                   20.5026(15)
_cell_length_c                   9.3339(6)
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_cell_measurement_temperature    173(2)
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_cell_volume                     2188.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       14
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_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.30
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_refine_diff_density_max         1.155
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     259
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1227
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_database_code               4324301