Syntheses, Structural Analyses, and Magneto-Structural Correlations of Three Polymeric Fe(II) Complexes with Azide Ligand
Sanjit Konar; Ennio Zangrando; Michael G. B. Drew; Talal Mallah; Joan Ribas; Nirmalendu Ray Chaudhuri; Inorganic Chemistry 42 (2003) 5966–5973; doi:10.1021/ic034423o

data_4314250
_publ_section_title
;
 Syntheses, Structural Analyses, and Magneto-Structural Correlations of
 Three Polymeric Fe(II) Complexes with Azide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5966
_journal_page_last               5973
_journal_paper_doi               10.1021/ic034423o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H28 Fe N10'
_chemical_formula_weight         536.43
_chemical_name_systematic
;
 bis-azido-bis-(1,3-(4-pyridylpropane))-iron(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 119.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.355(4)
_cell_length_b                   7.076(2)
_cell_length_c                   22.549(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2687.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6478
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.596
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.6544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                2769
_reflns_number_total             3590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034423osi20030729_034318.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        2687.7(11)
_cod_database_code               4314250