#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307341
loop_
_publ_author_name
'Konstantin I. Pokhodnya'
'Michael Bonner'
'Antonio G. DiPasquale'
'Arnold L. Rheingold'
'Jae-Hyuk Her'
'Peter W. Stephens'
'Jong-Won Park'
'Bretni S. Kennon'
'Atta M. Arif'
'Joel S. Miller'
_publ_contact_author_address
;
Department of Chemistry
University of Utah
315 S. 1400 E. RM 2124
Salt Lake City
Utah 84112-0850
USA
;
_publ_contact_author_email       jsmiller@chem.utah.edu
_publ_contact_author_name        'Joel S. Miller'
_publ_section_title
;
Structural and Magnetic Properties of MCl2 (M = Fe, Mn, Co): Acetonitrile
Solvates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2471
_journal_page_last               2477
_journal_paper_doi               10.1021/ic061877n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C2 H3 Cl2 Fe N'
_chemical_formula_structural     'Fe(II) Cl2 N C (CH3)'
_chemical_formula_sum            'C2 H3 Cl2 Fe N'
_chemical_formula_weight         167.81
_chemical_name_systematic
; 
acetonitriledichloroiron(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.167(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2005(2)
_cell_length_b                   8.38085(8)
_cell_length_c                   3.65730(4)
_cell_measurement_temperature    300
_cell_volume                     556.394(10)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      300
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6908(2)
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    32.0537
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       FeCl2NCMe-profile
_pd_char_colour                  white
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        30.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        5601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        30.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function
;
Chebyshev polynomial with 25 coefficients
;
_pd_proc_ls_pref_orient_corr
; 
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.045
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.052
_pd_proc_wavelength              .690779
_pd_spec_mounting
;
quartz capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.715
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     73
_refine_ls_R_I_factor            0.015
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic061877nsi20060929_120335.cif
_cod_data_source_block           FeCl2NCMe
_cod_original_cell_volume        556.39(1)
_cod_database_code               4307341
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x+1/2, -y+1/2, z+1/2'
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
_atom_site_aniso_type_symbol
? ? ? ? ? ? ? ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe+2 4 0.917590(82) 0.08045(19) 0.22281(50) 1 2.256108
Cl2 Cl-1 4 0.66002(13) 0.48230(27) 0.8023(10) 1 2.589457
Cl3 Cl-1 4 0.99445(16) 0.82656(29) 0.25170(96) 1 2.346491
C4 C 4 0.1740199 0.3974808 0.6407707 1 3.389890
C5 C 4 0.146761 0.5694891 0.7247576 1 3.389890
N6 N 4 0.1313901 0.6869215 0.7837982 1 3.389890
H4a H 4 0.2296367 0.4013827 0.8111885 1 3.389160
H4b H 4 0.1267728 0.3267407 0.7563627 1 3.389160
H4c H 4 0.1744865 0.4085597 0.3275349 1 3.389160
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_length_neutron
? ? ? ? ? ?
loop_
_audit_conform.dict_name
_audit_conform.dict_version
_audit_conform.dict_location
cif_core.dic . ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H4c C4 H4a 117.88 1_555 1_555 1_555 no
H4c C4 H4b 117.88 1_555 1_555 1_555 no
H4c C4 C5 98.44 1_555 1_555 1_555 no
H4a C4 H4b 117.89 1_555 1_555 1_555 no
H4a C4 C5 98.44 1_555 1_555 1_555 no
H4b C4 C5 98.44 1_555 1_555 1_555 no
N6 C5 C4 176.94 1_555 1_555 1_555 no
C5 N6 Fe1 165.30 1_555 1_555 1_555 no
N6 Fe1 Cl2 94.66 1_555 1_555 1_556 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 H4c 1.150 1_555 1_555 no
C4 H4a 1.150 1_555 1_555 no
C4 H4b 1.150 1_555 1_555 no
C4 C5 1.562 1_555 1_555 no
C5 N6 1.050 1_555 1_555 no
C5 C4 1.562 1_555 1_555 no
H4a C4 1.150 1_555 1_555 no
H4b C4 1.150 1_555 1_555 no
H4c C4 1.150 1_555 1_555 no
N6 C5 1.050 1_555 1_555 no
N6 Fe1 2.143 1_555 1_555 no
Cl2 Fe1 2.442 1_555 1_554 no
Fe1 N6 2.143 1_555 1_555 no
Fe1 Cl2 2.442 1_555 1_556 no
