#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100960.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_1100960
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            'C38 H52 Fe P2'
_chemical_formula_weight         626.59
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000(18)
_cell_angle_beta                 106.9498(18)
_cell_angle_gamma                90.0000(19)
_cell_formula_units_Z            2
_cell_length_a                   10.6501(7)
_cell_length_b                   9.2391(6)
_cell_length_c                   18.1650(12)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1709.74(19)
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11055
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.8073
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.997
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.5268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                2775
_reflns_number_total             4056
_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               1100960
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 0.0000 0.0000 0.0000 0.01948(14) Uani 1 2 d S . .
P1 P -0.14830(6) -0.16615(7) 0.01228(3) 0.02273(16) Uani 1 1 d . . .
C1 C 0.1473(2) -0.1408(2) 0.04880(13) 0.0219(5) Uani 1 1 d . . .
C2 C 0.2056(2) -0.1366(3) 0.12915(14) 0.0259(6) Uani 1 1 d . . .
C3 C 0.3152(2) -0.2210(3) 0.16527(15) 0.0304(6) Uani 1 1 d . . .
H3 H 0.349(3) -0.215(3) 0.2202(16) 0.035(7) Uiso 1 1 d . . .
C4 C 0.3725(2) -0.3125(3) 0.12394(15) 0.0309(6) Uani 1 1 d . . .
C5 C 0.3153(2) -0.3193(3) 0.04543(16) 0.0287(6) Uani 1 1 d . . .
H5 H 0.352(2) -0.381(3) 0.0141(15) 0.029(7) Uiso 1 1 d . . .
C6 C 0.2063(2) -0.2363(3) 0.00775(14) 0.0245(5) Uani 1 1 d . . .
C7 C 0.1515(3) -0.0375(3) 0.17894(16) 0.0344(7) Uani 1 1 d . . .
H7C H 0.116(3) -0.086(4) 0.2152(19) 0.059(10) Uiso 1 1 d . . .
H7B H 0.214(3) 0.031(3) 0.2074(18) 0.053(9) Uiso 1 1 d . . .
H7A H 0.081(3) 0.014(3) 0.151(2) 0.060(10) Uiso 1 1 d . . .
C8 C 0.4924(3) -0.4012(3) 0.16377(17) 0.0425(7) Uani 1 1 d . . .
H8A H 0.4665 -0.5020 0.1676 0.064 Uiso 1 1 calc R . .
H8B H 0.5327 -0.3624 0.2155 0.064 Uiso 1 1 calc R . .
H8C H 0.5557 -0.3965 0.1341 0.064 Uiso 1 1 calc R . .
C9 C 0.1559(3) -0.2450(3) -0.07911(14) 0.0316(6) Uani 1 1 d . . .
H9A H 0.2303 -0.2454 -0.1006 0.047 Uiso 1 1 calc R . .
H9B H 0.0998 -0.1612 -0.0989 0.047 Uiso 1 1 calc R . .
H9C H 0.1049 -0.3342 -0.0941 0.047 Uiso 1 1 calc R . .
C10 C -0.1344(2) -0.2195(3) 0.11176(13) 0.0256(6) Uani 1 1 d . . .
C11 C -0.2001(3) -0.1438(3) 0.15524(16) 0.0336(7) Uani 1 1 d . . .
H11 H -0.251(3) -0.075(3) 0.1374(15) 0.035(8) Uiso 1 1 d . . .
C12 C -0.1875(3) -0.1828(4) 0.23064(17) 0.0442(8) Uani 1 1 d . . .
H12 H -0.232(3) -0.128(3) 0.2585(18) 0.048(9) Uiso 1 1 d . . .
C13 C -0.1095(3) -0.2970(4) 0.26372(17) 0.0482(9) Uani 1 1 d . . .
H13 H -0.105(3) -0.325(4) 0.315(2) 0.066(10) Uiso 1 1 d . . .
C14 C -0.0422(3) -0.3722(4) 0.22199(18) 0.0473(9) Uani 1 1 d . . .
H14 H 0.004(3) -0.443(3) 0.2393(17) 0.043(9) Uiso 1 1 d . . .
C15 C -0.0542(3) -0.3343(3) 0.14624(16) 0.0362(7) Uani 1 1 d . . .
H15 H -0.005(3) -0.383(3) 0.1181(17) 0.046(9) Uiso 1 1 d . . .
C16 C -0.3226(3) -0.1185(3) -0.02596(17) 0.0310(6) Uani 1 1 d . . .
H16B H -0.334(2) -0.033(3) 0.0004(15) 0.029(7) Uiso 1 1 d . . .
H16A H -0.335(2) -0.093(3) -0.0785(15) 0.031(7) Uiso 1 1 d . . .
C17 C -0.4214(3) -0.2306(4) -0.01752(19) 0.0418(8) Uani 1 1 d . . .
H17C H -0.509(3) -0.196(3) -0.0345(16) 0.042(8) Uiso 1 1 d . . .
H17B H -0.412(3) -0.256(3) 0.0358(18) 0.044(8) Uiso 1 1 d . . .
H17A H -0.419(3) -0.328(4) -0.0487(19) 0.070(11) Uiso 1 1 d . . .
C18 C -0.1404(3) -0.3449(3) -0.03179(15) 0.0296(6) Uani 1 1 d . . .
H18B H -0.051(3) -0.370(3) -0.0160(16) 0.041(8) Uiso 1 1 d . . .
H18A H -0.190(3) -0.415(3) -0.0092(16) 0.044(8) Uiso 1 1 d . . .
C19 C -0.1943(3) -0.3475(4) -0.11898(16) 0.0393(7) Uani 1 1 d . . .
H19C H -0.281(3) -0.318(3) -0.1363(18) 0.053(10) Uiso 1 1 d . . .
H19B H -0.187(3) -0.442(4) -0.140(2) 0.069(11) Uiso 1 1 d . . .
H19A H -0.146(3) -0.283(3) -0.1440(18) 0.050(9) 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'
