#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520230.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_1520230
loop_
_publ_author_name
'Lindley, Brian M.'
'Swidan, Ala'aeddeen'
'Lobkovsky, Emil B.'
'Wolczanski, Peter T.'
'Adelhardt, Mario'
'Sutter, Jörg'
'Meyer, Karsten'
_publ_section_title
;
 Fe(iv) alkylidenes via protonation of Fe(ii) vinyl chelates and a
 comparative Mössbauer spectroscopic study
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4730
_journal_paper_doi               10.1039/C5SC01268F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C26 H32 Fe N2 P2'
_chemical_formula_sum            'C26 H32 Fe N2 P2'
_chemical_formula_weight         490.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-03 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.674(4)
_cell_angle_beta                 67.062(3)
_cell_angle_gamma                89.687(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2138(8)
_cell_length_b                   10.6014(8)
_cell_length_c                   12.4208(10)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      31.55
_cell_measurement_theta_min      2.20
_cell_volume                     1238.24(17)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22420
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.490
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0889P)²+2.4112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                5211
_reflns_number_total             6098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01268f2.cif
_cod_data_source_block           as3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520227--1520230.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.84792(4) 0.75504(4) 0.29577(3) 0.02040(14) Uani 1 1 d .
P1 P 0.76769(8) 0.55963(7) 0.29752(7) 0.02622(19) Uani 1 1 d .
P2 P 0.92821(8) 0.94991(7) 0.29635(7) 0.02594(19) Uani 1 1 d .
N1 N 0.7248(3) 0.8172(2) 0.2079(2) 0.0294(5) Uani 1 1 d .
N2 N 1.0503(3) 0.7063(2) 0.1839(2) 0.0301(5) Uani 1 1 d .
C1 C 0.7515(4) 0.8219(3) 0.0924(3) 0.0369(7) Uani 1 1 d .
H1 H 0.840(4) 0.782(3) 0.046(3) 0.024(8) Uiso 1 1 d .
C2 C 0.6533(5) 0.8614(4) 0.0476(4) 0.0458(9) Uani 1 1 d .
H2 H 0.683(5) 0.866(4) -0.034(4) 0.051(12) Uiso 1 1 d .
C3 C 0.5206(4) 0.9001(4) 0.1230(4) 0.0477(9) Uani 1 1 d .
H3 H 0.454(5) 0.933(4) 0.086(4) 0.044(11) Uiso 1 1 d .
C4 C 0.4902(4) 0.8963(4) 0.2405(4) 0.0419(8) Uani 1 1 d .
H4 H 0.387(5) 0.924(5) 0.300(4) 0.061(14) Uiso 1 1 d .
C5 C 0.5919(4) 0.8543(3) 0.2837(3) 0.0336(7) Uani 1 1 d .
C6 C 0.5692(4) 0.8426(3) 0.4044(3) 0.0370(7) Uani 1 1 d .
H6 H 0.467(5) 0.866(4) 0.464(4) 0.044(11) Uiso 1 1 d .
C7 C 0.6816(3) 0.7936(3) 0.4249(3) 0.0297(6) Uani 1 1 d .
C8 C 0.6904(4) 0.7678(3) 0.5388(3) 0.0322(7) Uani 1 1 d .
C9 C 0.5857(4) 0.7895(4) 0.6510(3) 0.0393(8) Uani 1 1 d .
H9 H 0.506(4) 0.821(3) 0.641(3) 0.017(7) Uiso 1 1 d .
C10 C 0.6135(4) 0.7569(4) 0.7490(3) 0.0437(9) Uani 1 1 d .
H10A H 0.5440 0.7719 0.8238 0.052 Uiso 1 1 calc R
C11 C 0.7410(5) 0.7030(4) 0.7390(3) 0.0475(9) Uani 1 1 d .
H11 H 0.770(6) 0.685(5) 0.807(5) 0.077(17) Uiso 1 1 d .
C12 C 0.8449(5) 0.6815(3) 0.6305(3) 0.0421(8) Uani 1 1 d .
H12 H 0.949(7) 0.644(6) 0.606(5) 0.088(19) Uiso 1 1 d .
C13 C 0.8215(4) 0.7144(3) 0.5299(3) 0.0310(6) Uani 1 1 d .
C14 C 0.9212(3) 0.7021(3) 0.4074(3) 0.0290(6) Uani 1 1 d .
C15 C 1.0564(4) 0.6552(3) 0.3682(3) 0.0378(7) Uani 1 1 d .
H15 H 1.102(4) 0.614(4) 0.415(4) 0.038(10) Uiso 1 1 d .
C16 C 1.1286(4) 0.6598(3) 0.2430(3) 0.0334(7) Uani 1 1 d .
C17 C 1.2724(4) 0.6234(4) 0.1819(4) 0.0460(9) Uani 1 1 d .
H17 H 1.310(4) 0.595(3) 0.229(3) 0.025(9) Uiso 1 1 d .
C18 C 1.3336(4) 0.6369(4) 0.0614(4) 0.0511(10) Uani 1 1 d .
H18 H 1.414(7) 0.614(6) 0.032(5) 0.082(19) Uiso 1 1 d .
C19 C 1.2535(4) 0.6863(4) 0.0039(4) 0.0505(10) Uani 1 1 d .
H19 H 1.293(6) 0.698(5) -0.090(5) 0.077(17) Uiso 1 1 d .
C20 C 1.1146(4) 0.7195(4) 0.0672(3) 0.0409(8) Uani 1 1 d .
H20 H 1.050(6) 0.760(5) 0.018(5) 0.068(15) Uiso 1 1 d .
C21 C 0.7046(5) 0.4696(4) 0.4358(4) 0.0451(9) Uani 1 1 d .
H21A H 0.6279 0.5150 0.4942 0.068 Uiso 1 1 calc R
H21B H 0.7821 0.4582 0.4617 0.068 Uiso 1 1 calc R
H21C H 0.6703 0.3877 0.4247 0.068 Uiso 1 1 calc R
C22 C 0.8955(4) 0.4484(3) 0.2018(4) 0.0463(9) Uani 1 1 d .
H22A H 0.8504 0.3665 0.2092 0.069 Uiso 1 1 calc R
H22B H 0.9763 0.4407 0.2240 0.069 Uiso 1 1 calc R
H22C H 0.9275 0.4789 0.1214 0.069 Uiso 1 1 calc R
C23 C 0.6170(4) 0.5421(3) 0.2545(4) 0.0390(8) Uani 1 1 d .
H23A H 0.6440 0.5714 0.1741 0.059 Uiso 1 1 calc R
H23B H 0.5377 0.5917 0.3051 0.059 Uiso 1 1 calc R
H23C H 0.5893 0.4540 0.2614 0.059 Uiso 1 1 calc R
C24 C 0.8590(5) 1.0362(4) 0.4329(4) 0.0507(10) Uani 1 1 d .
H24A H 0.9110 1.1148 0.4229 0.076 Uiso 1 1 calc R
H24B H 0.8704 0.9855 0.4947 0.076 Uiso 1 1 calc R
H24C H 0.7590 1.0540 0.4536 0.076 Uiso 1 1 calc R
C25 C 0.8992(7) 1.0646(4) 0.1961(5) 0.0647(14) Uani 1 1 d .
H25A H 0.9439 1.1441 0.1993 0.097 Uiso 1 1 calc R
H25B H 0.7979 1.0773 0.2185 0.097 Uiso 1 1 calc R
H25C H 0.9402 1.0334 0.1171 0.097 Uiso 1 1 calc R
C26 C 1.1194(4) 0.9675(4) 0.2564(4) 0.0488(10) Uani 1 1 d .
H26A H 1.1697 0.9462 0.1750 0.073 Uiso 1 1 calc R
H26B H 1.1493 0.9115 0.3053 0.073 Uiso 1 1 calc R
H26C H 1.1408 1.0541 0.2675 0.073 Uiso 1 1 calc R
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C7 Fe1 C14 85.61(14)
C7 Fe1 N1 81.10(13)
C14 Fe1 N1 166.62(13)
C7 Fe1 N2 166.35(13)
C14 Fe1 N2 80.91(13)
N1 Fe1 N2 112.43(11)
C7 Fe1 P2 89.61(10)
C14 Fe1 P2 90.26(9)
N1 Fe1 P2 91.17(8)
N2 Fe1 P2 88.32(8)
C7 Fe1 P1 90.06(10)
C14 Fe1 P1 89.03(9)
N1 Fe1 P1 89.45(8)
N2 Fe1 P1 91.84(8)
P2 Fe1 P1 179.24(3)
C23 P1 C21 100.89(18)
C23 P1 C22 101.81(19)
C21 P1 C22 100.5(2)
C23 P1 Fe1 116.80(12)
C21 P1 Fe1 118.08(13)
C22 P1 Fe1 115.98(14)
C25 P2 C26 100.9(2)
C25 P2 C24 100.9(2)
C26 P2 C24 100.7(2)
C25 P2 Fe1 116.33(15)
C26 P2 Fe1 116.69(13)
C24 P2 Fe1 118.43(14)
C1 N1 C5 117.2(3)
C1 N1 Fe1 130.9(2)
C5 N1 Fe1 111.8(2)
C20 N2 C16 117.9(3)
C20 N2 Fe1 130.2(2)
C16 N2 Fe1 111.8(2)
N1 C1 C2 123.6(3)
C3 C2 C1 119.3(4)
C4 C3 C2 118.5(3)
C3 C4 C5 120.9(4)
N1 C5 C4 120.4(3)
N1 C5 C6 114.3(3)
C4 C5 C6 125.2(3)
C7 C6 C5 114.5(3)
C6 C7 C8 127.6(3)
C6 C7 Fe1 118.3(3)
C8 C7 Fe1 114.1(2)
C9 C8 C13 118.6(3)
C9 C8 C7 127.8(3)
C13 C8 C7 113.6(3)
C10 C9 C8 119.3(4)
C11 C10 C9 121.5(3)
C12 C11 C10 120.3(4)
C11 C12 C13 119.9(4)
C12 C13 C8 120.5(3)
C12 C13 C14 127.5(3)
C8 C13 C14 112.0(3)
C15 C14 C13 127.1(3)
C15 C14 Fe1 118.3(3)
C13 C14 Fe1 114.6(2)
C14 C15 C16 113.7(3)
N2 C16 C17 120.6(3)
N2 C16 C15 115.1(3)
C17 C16 C15 124.2(3)
C18 C17 C16 119.5(4)
C19 C18 C17 118.9(4)
C18 C19 C20 119.3(4)
N2 C20 C19 123.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 C7 1.877(3)
Fe1 C14 1.888(3)
Fe1 N1 2.057(3)
Fe1 N2 2.062(3)
Fe1 P2 2.2280(8)
Fe1 P1 2.2285(8)
P1 C23 1.827(3)
P1 C21 1.829(4)
P1 C22 1.829(4)
P2 C25 1.826(4)
P2 C26 1.828(4)
P2 C24 1.829(4)
N1 C1 1.352(4)
N1 C5 1.378(4)
N2 C20 1.343(5)
N2 C16 1.363(4)
C1 C2 1.383(5)
C2 C3 1.381(6)
C3 C4 1.368(6)
C4 C5 1.407(5)
C5 C6 1.428(5)
C6 C7 1.366(5)
C7 C8 1.471(5)
C8 C9 1.411(5)
C8 C13 1.416(5)
C9 C10 1.389(5)
C10 C11 1.381(7)
C11 C12 1.375(6)
C12 C13 1.397(5)
C13 C14 1.474(5)
C14 C15 1.368(5)
C15 C16 1.437(5)
C16 C17 1.422(5)
C17 C18 1.382(7)
C18 C19 1.374(7)
C19 C20 1.376(5)
