#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:27:11 +0100 (mar 22 de mar de 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307343.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_4307343
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 E. 1400 S., Rm. 2020
Salt Lake City, UT 84112
;
_publ_contact_author_email       jsmiller@chem.utah.edu
_publ_contact_author_fax         801-581-8433
_publ_contact_author_name        'Joel S. Miller'
_publ_contact_author_phone       801-585-5455
_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_sum            'C4 H6 Cl2 Mn N2'
_chemical_formula_weight         207.95
_chemical_name_systematic
; 
acetonitriledichloroiron(II)
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.125(3)
_cell_length_b                   13.368(5)
_cell_length_c                   3.7430(15)
_cell_measurement_reflns_used    2669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.93
_cell_volume                     406.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0228
_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/[σ²(Fo²)+(0.0379P)²+0.0534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                521
_reflns_number_total             555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061877nsi20060929_120410.cif
_cod_data_source_block           jsm119a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        406.6(3)
_cod_database_code               4307343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5250(2) 0.16866(16) 0.0000 0.0274(4) Uani 1 2 d S . .
H1A H 0.5611 0.1795 -0.2468 0.041 Uiso 0.50 1 calc PR . .
H1B H 0.6049 0.1261 0.1237 0.041 Uiso 0.50 1 calc PR . .
H1C H 0.5170 0.2332 0.1231 0.041 Uiso 0.50 1 calc PR . .
C2 C 0.3652(2) 0.12021(12) 0.0000 0.0197(4) Uani 1 2 d S . .
N1 N 0.2411(2) 0.08171(12) 0.0000 0.0240(3) Uani 1 2 d S . .
Cl1 Cl -0.10429(5) 0.11169(3) -0.5000 0.01974(16) Uani 1 2 d S . .
Mn1 Mn 0.0000 0.0000 0.0000 0.01706(15) Uani 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0212(9) 0.0362(10) 0.0246(11) 0.000 0.000 -0.0038(7)
C2 0.0239(9) 0.0235(8) 0.0117(9) 0.000 0.000 0.0036(7)
N1 0.0238(8) 0.0297(7) 0.0184(8) 0.000 0.000 0.0000(7)
Cl1 0.0230(3) 0.0227(2) 0.0135(2) 0.000 0.000 0.00469(14)
Mn1 0.0177(2) 0.0216(2) 0.0118(2) 0.000 0.000 0.00076(12)
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'
Mn Mn 0.3368 0.7283 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 179.48(18) . . ?
C2 N1 Mn1 177.88(14) . . ?
Mn1 Cl1 Mn1 94.94(3) 1_554 . ?
N1 Mn1 N1 180.00(8) 5 . ?
N1 Mn1 Cl1 89.71(3) 5 1_556 ?
N1 Mn1 Cl1 90.29(3) . 1_556 ?
N1 Mn1 Cl1 90.29(3) 5 5_554 ?
N1 Mn1 Cl1 89.71(3) . 5_554 ?
Cl1 Mn1 Cl1 180.0 1_556 5_554 ?
N1 Mn1 Cl1 90.29(3) 5 5 ?
N1 Mn1 Cl1 89.71(3) . 5 ?
Cl1 Mn1 Cl1 85.06(3) 1_556 5 ?
Cl1 Mn1 Cl1 94.94(3) 5_554 5 ?
N1 Mn1 Cl1 89.71(3) 5 . ?
N1 Mn1 Cl1 90.29(3) . . ?
Cl1 Mn1 Cl1 94.94(3) 1_556 . ?
Cl1 Mn1 Cl1 85.06(3) 5_554 . ?
Cl1 Mn1 Cl1 180.000(14) 5 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.451(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.132(2) . ?
N1 Mn1 2.2426(18) . ?
Cl1 Mn1 2.5396(7) 1_554 ?
Cl1 Mn1 2.5396(7) . ?
Mn1 N1 2.2426(18) 5 ?
Mn1 Cl1 2.5396(7) 1_556 ?
Mn1 Cl1 2.5396(7) 5_554 ?
Mn1 Cl1 2.5396(7) 5 ?
