#------------------------------------------------------------------------------
#$Date: 2022-09-14 18:21:52 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100961.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_1100961
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            'C28 H46 Fe P2'
_chemical_formula_weight         500.44
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.9931(5)
_cell_length_b                   15.2837(4)
_cell_length_c                   20.2132(6)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     5558.7(3)
_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. 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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            105386
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.8241
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.195
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+2.6981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                6679
_reflns_number_total             8485
_reflns_threshold_expression     >2sigma(I)
_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_database_code               1100961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
Fe1 Fe 0.123037(11) 0.453885(13) 0.231183(10) 0.01759(6) Uani 1 1 d . . .
P1 P 0.13545(2) 0.29879(2) 0.263555(18) 0.02007(8) Uani 1 1 d . . .
P2 P 0.03119(2) 0.38725(2) 0.154357(18) 0.01944(8) Uani 1 1 d . . .
C1 C 0.07386(10) 0.23019(10) 0.21223(8) 0.0285(3) Uani 1 1 d . . .
H1A H 0.0592(12) 0.1769(14) 0.2361(11) 0.041(6) Uiso 1 1 d . . .
H1B H 0.1034(12) 0.2112(14) 0.1761(11) 0.038(6) Uiso 1 1 d . . .
C2 C 0.00492(10) 0.28021(10) 0.18872(8) 0.0265(3) Uani 1 1 d . . .
H2A H -0.0221(11) 0.2452(14) 0.1595(10) 0.036(5) Uiso 1 1 d . . .
H2B H -0.0276(11) 0.2922(13) 0.2252(10) 0.034(5) Uiso 1 1 d . . .
C3 C 0.21782(10) 0.22817(10) 0.26800(9) 0.0290(3) Uani 1 1 d . . .
H3B H 0.2380(12) 0.2249(13) 0.2236(11) 0.038(6) Uiso 1 1 d . . .
H3A H 0.1987(11) 0.1676(14) 0.2789(10) 0.035(5) Uiso 1 1 d . . .
C4 C 0.27732(11) 0.26028(13) 0.31596(10) 0.0355(4) Uani 1 1 d . . .
H4C H 0.2570(13) 0.2632(15) 0.3622(12) 0.050(6) Uiso 1 1 d . . .
H4B H 0.3157(13) 0.2227(15) 0.3180(11) 0.046(6) Uiso 1 1 d . . .
H4A H 0.2973(12) 0.3149(15) 0.3027(10) 0.040(6) Uiso 1 1 d . . .
C5 C 0.09300(10) 0.29064(10) 0.34613(8) 0.0248(3) Uani 1 1 d . . .
H5B H 0.1185(12) 0.3328(15) 0.3740(11) 0.040(6) Uiso 1 1 d . . .
H5A H 0.0429(11) 0.3075(12) 0.3403(9) 0.027(5) Uiso 1 1 d . . .
C6 C 0.09449(11) 0.20102(12) 0.37949(9) 0.0319(4) Uani 1 1 d . . .
H6C H 0.1450(13) 0.1844(14) 0.3918(11) 0.040(6) Uiso 1 1 d . . .
H6B H 0.0651(14) 0.2008(16) 0.4212(13) 0.058(7) Uiso 1 1 d . . .
H6A H 0.0755(11) 0.1557(14) 0.3519(10) 0.032(5) Uiso 1 1 d . . .
C7 C 0.08200(10) 0.35527(11) 0.07924(8) 0.0262(3) Uani 1 1 d . . .
H7B H 0.1290(11) 0.3345(14) 0.0924(10) 0.032(5) Uiso 1 1 d . . .
H7A H 0.0558(11) 0.3074(12) 0.0575(9) 0.026(5) Uiso 1 1 d . . .
C8 C 0.09546(11) 0.43124(12) 0.03160(8) 0.0315(4) Uani 1 1 d . . .
H8C H 0.0477(13) 0.4487(14) 0.0093(11) 0.041(6) Uiso 1 1 d . . .
H8B H 0.1310(13) 0.4169(17) -0.0021(12) 0.052(7) Uiso 1 1 d . . .
H8A H 0.1167(11) 0.4803(15) 0.0542(11) 0.039(6) Uiso 1 1 d . . .
C9 C -0.05764(9) 0.42974(11) 0.12232(8) 0.0269(3) Uani 1 1 d . . .
H9B H -0.0474(11) 0.4862(14) 0.1077(10) 0.036(5) Uiso 1 1 d . . .
H9A H -0.0883(13) 0.4350(14) 0.1588(11) 0.041(6) Uiso 1 1 d . . .
C10 C -0.09659(10) 0.37543(13) 0.06911(9) 0.0316(4) Uani 1 1 d . . .
H10C H -0.1449(12) 0.4015(13) 0.0572(10) 0.035(5) Uiso 1 1 d . . .
H10B H -0.0670(11) 0.3715(12) 0.0298(10) 0.029(5) Uiso 1 1 d . . .
H10A H -0.1058(12) 0.3178(15) 0.0828(11) 0.042(6) Uiso 1 1 d . . .
C11 C 0.19053(8) 0.52063(9) 0.16536(7) 0.0195(3) Uani 1 1 d . . .
C12 C 0.25353(8) 0.48588(10) 0.13295(7) 0.0224(3) Uani 1 1 d . . .
C13 C 0.28973(9) 0.53142(11) 0.08246(8) 0.0266(3) Uani 1 1 d . . .
H13 H 0.3318(11) 0.5038(13) 0.0604(10) 0.036(5) Uiso 1 1 d . . .
C14 C 0.26576(9) 0.61354(11) 0.06204(7) 0.0265(3) Uani 1 1 d . . .
C15 C 0.20500(9) 0.64982(10) 0.09405(8) 0.0257(3) Uani 1 1 d . . .
H15 H 0.1879(11) 0.7043(13) 0.0812(10) 0.032(5) Uiso 1 1 d . . .
C16 C 0.16788(8) 0.60503(9) 0.14472(7) 0.0218(3) Uani 1 1 d . . .
C17 C 0.28261(10) 0.39624(12) 0.15121(11) 0.0332(4) Uani 1 1 d . . .
H17B H 0.2488(15) 0.3495(17) 0.1403(12) 0.059(7) Uiso 1 1 d . . .
H17A H 0.3292(16) 0.3828(16) 0.1330(12) 0.060(7) Uiso 1 1 d . . .
H17C H 0.2941(14) 0.3917(16) 0.1974(13) 0.061(7) Uiso 1 1 d . . .
C18 C 0.30410(13) 0.66067(15) 0.00594(10) 0.0394(5) Uani 1 1 d . . .
H18C H 0.3028(18) 0.632(2) -0.0313(16) 0.093(11) Uiso 1 1 d . . .
H18B H 0.3504(18) 0.680(2) 0.0181(15) 0.080(9) Uiso 1 1 d . . .
H18A H 0.2793(19) 0.714(2) -0.0065(17) 0.097(11) Uiso 1 1 d . . .
C19 C 0.10077(10) 0.64826(11) 0.17572(9) 0.0336(4) Uani 1 1 d . . .
H19A H 0.09294(15) 0.7031(7) 0.1559(3) 0.040 Uiso 1 1 calc R . .
H19B H 0.10896(13) 0.65566(15) 0.2212(6) 0.040 Uiso 1 1 calc R . .
H19C H 0.0588(5) 0.6129(4) 0.16920(12) 0.040 Uiso 1 1 calc R . .
C20 C 0.09385(8) 0.51013(9) 0.32090(7) 0.0199(3) Uani 1 1 d . . .
C21 C 0.02021(9) 0.52821(9) 0.34123(7) 0.0213(3) Uani 1 1 d . . .
C22 C 0.00516(10) 0.57047(10) 0.40128(8) 0.0250(3) Uani 1 1 d . . .
H22 H -0.0447(11) 0.5815(13) 0.4117(9) 0.029(5) Uiso 1 1 d . . .
C23 C 0.06205(10) 0.59624(10) 0.44373(7) 0.0267(3) Uani 1 1 d . . .
C24 C 0.13448(10) 0.57794(10) 0.42498(8) 0.0265(3) Uani 1 1 d . . .
H24 H 0.1716(11) 0.5938(12) 0.4533(9) 0.027(5) Uiso 1 1 d . . .
C25 C 0.15058(9) 0.53530(9) 0.36525(7) 0.0224(3) Uani 1 1 d . . .
C26 C -0.04443(9) 0.50054(11) 0.29857(9) 0.0269(3) Uani 1 1 d . . .
H26B H -0.0918(11) 0.5212(13) 0.3141(10) 0.028(5) Uiso 1 1 d . . .
H26A H -0.0389(12) 0.5223(14) 0.2546(12) 0.038(6) Uiso 1 1 d . . .
H26C H -0.0489(12) 0.4338(15) 0.2964(11) 0.041(6) Uiso 1 1 d . . .
C27 C 0.04457(12) 0.64112(12) 0.50881(8) 0.0362(4) Uani 1 1 d . . .
H27A H 0.03945(14) 0.6004(6) 0.5410(5) 0.054 Uiso 1 1 calc R . .
H27B H 0.0018(6) 0.6718(4) 0.50482(9) 0.054 Uiso 1 1 calc R . .
H27C H 0.0821(5) 0.6780(5) 0.51946(17) 0.054 Uiso 1 1 calc R . .
C28 C 0.23091(10) 0.51440(12) 0.34986(9) 0.0294(3) Uani 1 1 d . . .
H28B H 0.2403(13) 0.4555(15) 0.3577(11) 0.045(6) Uiso 1 1 d . . .
H28C H 0.2653(14) 0.5449(16) 0.3753(12) 0.053(7) Uiso 1 1 d . . .
H31A H 0.2435(13) 0.5274(15) 0.3059(12) 0.049(6) 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
