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_4314251
_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            'C12 H12 Fe N8'
_chemical_formula_weight         324.15
_chemical_name_systematic
; 
 ? 
;
_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                 103.497(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.007(14)
_cell_length_b                   13.789(18)
_cell_length_c                   10.377(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1392(3)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1321
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.002(2)
_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   0.854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1321
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                990
_reflns_number_total             1321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034423osi20030729_034332.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1750P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.1750P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H12 Fe N8 '
_cod_database_code               4314251