#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100962.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_1100962
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            'C35 H35 Cl Fe P2'
_chemical_formula_weight         608.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1140(5)
_cell_length_b                   13.1394(6)
_cell_length_c                   19.0367(9)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3029.5(2)
_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  0.1084
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15456
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.318
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                2669
_reflns_number_total             4347
_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)/c
_cod_database_code               1100962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.81788(6) 0.63456(5) 0.19565(4) 0.0253(2) Uani 1 1 d . . .
Cl1 Cl 0.86002(11) 0.57174(10) 0.30274(7) 0.0346(4) Uani 1 1 d . . .
P1 P 0.97840(11) 0.74701(10) 0.18214(7) 0.0259(4) Uani 1 1 d . . .
P2 P 0.72629(11) 0.79963(10) 0.22772(7) 0.0258(4) Uani 1 1 d . . .
C1 C 0.7667(4) 0.5331(4) 0.1204(2) 0.0274(13) Uani 1 1 d . . .
C2 C 0.8443(4) 0.4678(4) 0.0866(2) 0.0249(13) Uani 1 1 d . . .
C3 C 0.8086(5) 0.3874(4) 0.0436(3) 0.0232(13) Uani 1 1 d . . .
H3 H 0.862(3) 0.350(3) 0.0266(19) 0.000(11) Uiso 1 1 d . . .
C4 C 0.6976(4) 0.3656(4) 0.0330(3) 0.0301(13) Uani 1 1 d . . .
C5 C 0.6209(5) 0.4304(4) 0.0646(3) 0.0296(14) Uani 1 1 d . . .
H5 H 0.544(4) 0.419(3) 0.055(2) 0.012(12) Uiso 1 1 d . . .
C6 C 0.6543(4) 0.5119(4) 0.1072(3) 0.0272(13) Uani 1 1 d . . .
C7 C 0.9651(5) 0.4848(5) 0.0951(3) 0.0335(15) Uani 1 1 d . . .
H7C H 0.982(4) 0.502(4) 0.141(3) 0.035(16) Uiso 1 1 d . . .
H7B H 1.008(5) 0.431(5) 0.079(3) 0.08(2) Uiso 1 1 d . . .
H7A H 0.982(4) 0.558(4) 0.071(3) 0.049(17) Uiso 1 1 d . . .
C8 C 0.6585(4) 0.2764(4) -0.0096(3) 0.0351(14) Uani 1 1 d . . .
H8A H 0.7074 0.2665 -0.0494 0.053 Uiso 1 1 calc R . .
H8B H 0.5831 0.2890 -0.0271 0.053 Uiso 1 1 calc R . .
H8C H 0.6595 0.2152 0.0198 0.053 Uiso 1 1 calc R . .
C9 C 0.5660(4) 0.5758(4) 0.1396(3) 0.0404(15) Uani 1 1 d . . .
H9A H 0.4935 0.5459 0.1289 0.061 Uiso 1 1 calc R . .
H9B H 0.5690 0.6450 0.1204 0.061 Uiso 1 1 calc R . .
H9C H 0.5779 0.5783 0.1906 0.061 Uiso 1 1 calc R . .
C10 C 0.9435(5) 0.8624(4) 0.2314(3) 0.0309(14) Uani 1 1 d . . .
H10B H 0.941(3) 0.839(3) 0.276(2) 0.000(11) Uiso 1 1 d . . .
H10A H 0.999(4) 0.915(3) 0.222(2) 0.028(14) Uiso 1 1 d . . .
C11 C 0.8292(5) 0.8996(4) 0.2109(3) 0.0322(15) Uani 1 1 d . . .
H11B H 0.822(4) 0.908(3) 0.156(3) 0.033(14) Uiso 1 1 d . . .
H11A H 0.813(3) 0.961(4) 0.234(2) 0.019(13) Uiso 1 1 d . . .
C12 C 1.1154(4) 0.7129(4) 0.2164(3) 0.0300(13) Uani 1 1 d . . .
C13 C 1.1469(6) 0.7300(5) 0.2848(3) 0.0528(19) Uani 1 1 d . . .
H13 H 1.100(6) 0.754(5) 0.316(4) 0.10(3) Uiso 1 1 d . . .
C14 C 1.2498(6) 0.7017(6) 0.3105(4) 0.069(2) Uani 1 1 d . . .
H14 H 1.273(6) 0.717(5) 0.355(4) 0.09(3) Uiso 1 1 d . . .
C15 C 1.3222(5) 0.6531(5) 0.2686(4) 0.0474(17) Uani 1 1 d . . .
H15 H 1.392(4) 0.630(4) 0.291(3) 0.034(15) Uiso 1 1 d . . .
C16 C 1.2913(5) 0.6343(5) 0.2003(4) 0.0465(18) Uani 1 1 d . . .
H16 H 1.331(5) 0.605(4) 0.172(3) 0.05(2) Uiso 1 1 d . . .
C17 C 1.1893(5) 0.6625(4) 0.1742(4) 0.0393(16) Uani 1 1 d . . .
H17 H 1.171(4) 0.661(4) 0.132(3) 0.034(17) Uiso 1 1 d . . .
C18 C 1.0019(4) 0.7954(4) 0.0944(3) 0.0250(13) Uani 1 1 d . . .
C19 C 1.0871(4) 0.8624(4) 0.0798(3) 0.0289(13) Uani 1 1 d . . .
H19 H 1.148(4) 0.879(3) 0.112(2) 0.028(14) Uiso 1 1 d . . .
C20 C 1.1001(5) 0.9002(4) 0.0130(3) 0.0331(14) Uani 1 1 d . . .
H20 H 1.169(3) 0.941(3) 0.001(2) 0.011(11) Uiso 1 1 d . . .
C21 C 1.0283(5) 0.8719(4) -0.0402(3) 0.0333(14) Uani 1 1 d . . .
H21 H 1.043(4) 0.898(3) -0.082(2) 0.021(14) Uiso 1 1 d . . .
C22 C 0.9434(5) 0.8068(4) -0.0269(3) 0.0362(15) Uani 1 1 d . . .
H22 H 0.899(3) 0.789(3) -0.063(2) 0.010(12) Uiso 1 1 d . . .
C23 C 0.9305(5) 0.7683(4) 0.0393(3) 0.0310(14) Uani 1 1 d . . .
H23 H 0.874(3) 0.726(3) 0.0491(19) 0.000(11) Uiso 1 1 d . . .
C24 C 0.5990(4) 0.8551(4) 0.1909(3) 0.0276(13) Uani 1 1 d . . .
C25 C 0.5939(6) 0.8793(5) 0.1199(3) 0.0441(16) Uani 1 1 d . . .
H25 H 0.663(4) 0.873(3) 0.093(2) 0.036(15) Uiso 1 1 d . . .
C26 C 0.4971(6) 0.9216(5) 0.0911(4) 0.0495(19) Uani 1 1 d . . .
H26 H 0.507(4) 0.938(4) 0.049(3) 0.035(17) Uiso 1 1 d . . .
C27 C 0.4080(6) 0.9385(5) 0.1303(4) 0.0427(18) Uani 1 1 d . . .
H27 H 0.351(4) 0.963(4) 0.113(3) 0.032(17) Uiso 1 1 d . . .
C28 C 0.4111(5) 0.9124(4) 0.1999(4) 0.0428(16) Uani 1 1 d . . .
H28 H 0.347(4) 0.924(4) 0.228(3) 0.041(17) Uiso 1 1 d . . .
C29 C 0.5057(5) 0.8718(4) 0.2300(3) 0.0341(14) Uani 1 1 d . . .
H29 H 0.511(3) 0.853(3) 0.274(2) 0.004(12) Uiso 1 1 d . . .
C30 C 0.7046(4) 0.8023(4) 0.3216(2) 0.0227(12) Uani 1 1 d . . .
C31 C 0.6452(4) 0.7222(4) 0.3510(3) 0.0278(13) Uani 1 1 d . . .
H31 H 0.624(4) 0.670(3) 0.322(2) 0.028(15) Uiso 1 1 d . . .
C32 C 0.6232(5) 0.7221(5) 0.4215(3) 0.0352(15) Uani 1 1 d . . .
H32 H 0.584(3) 0.672(3) 0.436(2) 0.009(13) Uiso 1 1 d . . .
C33 C 0.6583(5) 0.8003(5) 0.4645(3) 0.0361(15) Uani 1 1 d . . .
H33 H 0.651(4) 0.795(4) 0.510(3) 0.042(17) Uiso 1 1 d . . .
C34 C 0.7175(4) 0.8795(4) 0.4368(3) 0.0298(14) Uani 1 1 d . . .
H34 H 0.729(4) 0.937(4) 0.463(2) 0.032(15) Uiso 1 1 d . . .
C35 C 0.7404(4) 0.8797(4) 0.3662(3) 0.0270(13) Uani 1 1 d . . .
H35 H 0.778(3) 0.927(3) 0.349(2) 0.001(12) 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'
