#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/47/2214754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214754
loop_
_publ_author_name
'Gao, Yu-Xiang'
'Wang, Li-Bin'
'Hao, Xiang-Rong'
_publ_section_title
;
 Poly[chlorido-μ₃-1,2,4-triazolato-iron(II)]
;
_journal_coeditor_code           IM2027
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2232
_journal_page_last               m2232
_journal_paper_doi               10.1107/S1600536807036239
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C2 H2 N3) Cl]'
_chemical_formula_moiety         'C2 H2 Cl Fe N3'
_chemical_formula_sum            'C2 H2 Cl Fe N3'
_chemical_formula_weight         159.37
_chemical_name_systematic
;
Poly[chlorido-μ₃-1,2,4-triazolato-iron(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.202(2)
_cell_length_b                   9.6710(10)
_cell_length_c                   8.9470(10)
_cell_measurement_reflns_used    1025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.13
_cell_volume                     529.29(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4311
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.6443
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.809
_refine_ls_extinction_coef       0.056(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0735P)²+2.4001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                927
_reflns_number_total             1025
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            im2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        529.3(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214754
_cod_database_fobs_code          2214754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.2400(9) 0.1685(5) 0.7715(6) 0.0378(12) Uani d . 1
H H1 0.2470 0.1525 0.8747 0.045 Uiso calc R 1
C C2 0.2880(9) 0.2541(5) 0.5621(6) 0.0416(13) Uani d . 1
H H2 0.3366 0.3108 0.4906 0.050 Uiso calc R 1
Cl Cl1 0.8065(3) 0.44652(18) 0.67320(19) 0.0532(5) Uani d . 1
Fe Fe1 0.54401(9) 0.41944(6) 0.81489(6) 0.0185(3) Uani d . 1
N N1 0.3731(8) 0.5915(4) 0.8358(5) 0.0356(10) Uani d . 1
N N2 0.3415(8) 0.6475(5) 0.9728(5) 0.0385(11) Uani d . 1
N N3 0.3433(7) 0.2724(5) 0.7140(5) 0.0368(10) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.051(3) 0.036(3) 0.025(2) -0.004(2) 0.003(2) -0.001(2)
C2 0.055(3) 0.035(3) 0.033(3) -0.013(3) 0.001(2) 0.003(2)
Cl1 0.0527(9) 0.0605(10) 0.0507(9) -0.0044(7) 0.0211(7) 0.0023(7)
Fe1 0.0237(4) 0.0162(4) 0.0149(4) 0.0005(2) 0.0011(2) -0.0015(2)
N1 0.043(3) 0.035(2) 0.027(2) 0.0024(18) 0.0013(18) -0.0041(17)
N2 0.050(3) 0.035(2) 0.029(2) 0.005(2) 0.0025(19) -0.0028(18)
N3 0.044(2) 0.030(2) 0.035(2) -0.0035(18) 0.0032(19) -0.0020(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 N3 2_546 . 112.0(4)
N1 C1 H1 2_546 . 124.0
N3 C1 H1 . . 124.0
N2 C2 N3 2_546 . 112.6(5)
N2 C2 H2 2_546 . 123.7
N3 C2 H2 . . 123.7
N1 Fe1 N3 . . 109.48(19)
N1 Fe1 N2 . 3_667 106.75(18)
N3 Fe1 N2 . 3_667 106.97(19)
N1 Fe1 Cl1 . . 113.72(15)
N3 Fe1 Cl1 . . 106.47(14)
N2 Fe1 Cl1 3_667 . 113.23(14)
C1 N1 N2 2_556 . 106.7(4)
C1 N1 Fe1 2_556 . 128.9(4)
N2 N1 Fe1 . . 124.3(3)
C2 N2 N1 2_556 . 105.5(4)
C2 N2 Fe1 2_556 3_667 125.6(4)
N1 N2 Fe1 . 3_667 128.9(3)
C2 N3 C1 . . 103.2(4)
C2 N3 Fe1 . . 125.4(4)
C1 N3 Fe1 . . 131.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 2_546 1.322(7)
C1 N3 . 1.339(7)
C1 H1 . 0.9300
C2 N2 2_546 1.312(7)
C2 N3 . 1.356(7)
C2 H2 . 0.9300
Cl1 Fe1 . 2.2375(17)
Fe1 N1 . 1.998(4)
Fe1 N3 . 2.004(4)
Fe1 N2 3_667 2.022(4)
N1 C1 2_556 1.322(7)
N1 N2 . 1.383(6)
N2 C2 2_556 1.312(7)
N2 Fe1 3_667 2.022(4)
