#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100963.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_1100963
loop_
_publ_author_name
'Eric J. Hawrelak'
'Wesley H. Bernskoetter'
'Emil Lobkovsky'
'Gordon T. Yee'
'Eckhard Bill'
'Paul J. Chirik'
_publ_section_title
;
Square Planar vs Tetrahedral Geometry in Four Coordinate Iron(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3103
_journal_page_last               3111
_journal_paper_doi               10.1021/ic048202+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H30 Cl10 Fe P2'
_chemical_formula_weight         886.85
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.629(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6719(13)
_cell_length_b                   14.4951(17)
_cell_length_c                   11.6623(14)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1753.2(4)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg. 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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15148
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square piramid'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.0686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2981
_reflns_number_total             4321
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_database_code               1100963
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_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
Fe1 Fe 0.5000 0.0000 0.0000 0.01373(15) Uani 1 2 d S . .
Cl2 Cl 0.28325(8) 0.15180(6) 0.02531(7) 0.0263(2) Uani 1 1 d . . .
Cl3 Cl 0.17352(8) 0.17950(6) 0.24920(8) 0.0306(2) Uani 1 1 d . . .
Cl4 Cl 0.24457(9) 0.03960(7) 0.45774(8) 0.0345(2) Uani 1 1 d . . .
Cl5 Cl 0.42400(9) -0.12727(6) 0.44089(7) 0.0332(2) Uani 1 1 d . . .
Cl6 Cl 0.54192(8) -0.14789(6) 0.21904(7) 0.0258(2) Uani 1 1 d . . .
P1 P 0.65673(8) 0.09718(6) 0.10340(7) 0.01586(19) Uani 1 1 d . . .
C1 C 0.4143(3) 0.0063(2) 0.1348(3) 0.0174(7) Uani 1 1 d . . .
C2 C 0.3279(3) 0.0759(2) 0.1447(3) 0.0177(7) Uani 1 1 d . . .
C3 C 0.2743(3) 0.0880(2) 0.2418(3) 0.0197(7) Uani 1 1 d . . .
C4 C 0.3061(3) 0.0254(2) 0.3346(3) 0.0212(7) Uani 1 1 d . . .
C5 C 0.3880(3) -0.0476(2) 0.3282(3) 0.0206(7) Uani 1 1 d . . .
C6 C 0.4392(3) -0.0556(2) 0.2291(3) 0.0174(7) Uani 1 1 d . . .
C7 C 0.5932(3) 0.2016(2) 0.1559(3) 0.0185(7) Uani 1 1 d . . .
C8 C 0.5756(3) 0.2825(2) 0.0896(3) 0.0232(7) Uani 1 1 d . . .
H8 H 0.604(3) 0.285(2) 0.019(3) 0.036(10) Uiso 1 1 d . . .
C9 C 0.5211(4) 0.3589(3) 0.1281(3) 0.0294(8) Uani 1 1 d . . .
H9 H 0.511(3) 0.405(2) 0.086(3) 0.031(11) Uiso 1 1 d . . .
C10 C 0.4814(4) 0.3568(3) 0.2327(3) 0.0312(9) Uani 1 1 d . . .
H10 H 0.440(3) 0.402(2) 0.255(3) 0.026(10) Uiso 1 1 d . . .
C11 C 0.4989(3) 0.2776(3) 0.3000(3) 0.0276(8) Uani 1 1 d . . .
H11 H 0.468(3) 0.276(2) 0.372(3) 0.031(10) Uiso 1 1 d . . .
C12 C 0.5537(3) 0.2014(2) 0.2621(3) 0.0210(7) Uani 1 1 d . . .
H12 H 0.563(3) 0.148(2) 0.302(3) 0.010(8) Uiso 1 1 d . . .
C13 C 0.7818(3) 0.1443(3) 0.0337(3) 0.0217(7) Uani 1 1 d . . .
H13B H 0.816(3) 0.193(2) 0.073(3) 0.027(10) Uiso 1 1 d . . .
H13A H 0.742(3) 0.161(2) -0.041(3) 0.029(10) Uiso 1 1 d . . .
C14 C 0.8864(4) 0.0761(3) 0.0253(4) 0.0268(8) Uani 1 1 d . . .
H14C H 0.852(4) 0.023(3) -0.016(4) 0.066(15) Uiso 1 1 d . . .
H14B H 0.936(4) 0.055(3) 0.107(4) 0.066(14) Uiso 1 1 d . . .
H14A H 0.941(4) 0.102(3) 0.002(4) 0.054(14) Uiso 1 1 d . . .
C15 C 0.7518(3) 0.0448(2) 0.2392(3) 0.0221(7) Uani 1 1 d . . .
H15A H 0.691(3) 0.019(2) 0.284(3) 0.021(9) Uiso 1 1 d . . .
H15B H 0.785(4) -0.007(3) 0.212(3) 0.047(13) Uiso 1 1 d . . .
C16 C 0.8523(4) 0.1066(3) 0.3154(3) 0.0280(8) Uani 1 1 d . . .
H16B H 0.819(4) 0.154(3) 0.344(3) 0.035(12) Uiso 1 1 d . . .
H16C H 0.893(4) 0.074(3) 0.373(4) 0.049(13) Uiso 1 1 d . . .
H16A H 0.909(4) 0.133(2) 0.274(3) 0.036(10) Uiso 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
