#------------------------------------------------------------------------------
#$Date: 2018-09-10 13:15:54 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/70/7117094.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_7117094
loop_
_publ_author_name
'Scottwell, Synøve Ø.'
'Elliott, Anastasia B. S.'
'Shaffer, Karl J.'
'Nafady, Ayman'
'McAdam, C. John'
'Gordon, Keith C.'
'Crowley, James D.'
_publ_section_title
;
 Chemically and electrochemically induced expansion and contraction of a
 ferrocene rotor
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   38
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8161
_journal_page_last               8164
_journal_paper_doi               10.1039/c5cc01973g
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C34 H22 Fe N4'
_chemical_formula_weight         542.41
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 102.084(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.622(5)
_cell_length_b                   9.169(5)
_cell_length_c                   17.531(5)
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    99.98(14)
_cell_measurement_theta_max      76.4850
_cell_measurement_theta_min      3.4730
_cell_volume                     2455.5(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.98(14)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20754
_diffrn_reflns_theta_full        26.64
_diffrn_reflns_theta_max         26.64
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2697
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.0396
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0698
_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)+(0.1113P)²+2.6419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                4321
_reflns_number_total             5100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01973g2.cif
_cod_data_source_block           sos170
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7117094
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 -0.23343(3) -0.39355(5) 0.50769(3) 0.02431(19) Uani 1 1 d . . .
C29 C 0.0454(2) 0.0265(3) 0.22202(19) 0.0234(6) Uani 1 1 d . . .
N3 N 0.09208(18) -0.0187(3) 0.29083(17) 0.0267(6) Uani 1 1 d . . .
N2 N -0.09947(19) 0.4792(3) 0.18066(18) 0.0290(6) Uani 1 1 d . . .
N4 N 0.03994(19) 0.1814(3) 0.11007(18) 0.0299(6) Uani 1 1 d . . .
C10 C -0.2027(2) 0.1660(3) 0.3100(2) 0.0271(6) Uani 1 1 d . . .
H10 H -0.2596 0.1263 0.2928 0.032 Uiso 1 1 calc R . .
C12 C -0.0849(2) 0.3196(3) 0.29128(19) 0.0242(6) Uani 1 1 d . . .
C27 C -0.0795(2) -0.1098(4) 0.2388(2) 0.0286(7) Uani 1 1 d . . .
H27 H -0.1380 -0.1416 0.2203 0.034 Uiso 1 1 calc R . .
N1 N -0.03489(19) 0.2785(3) 0.35928(17) 0.0284(6) Uani 1 1 d . . .
C11 C -0.1700(2) 0.2655(3) 0.26407(19) 0.0256(6) Uani 1 1 d . . .
H11 H -0.2042 0.2964 0.2154 0.031 Uiso 1 1 calc R . .
C9 C -0.1513(2) 0.1242(3) 0.3821(2) 0.0270(7) Uani 1 1 d . . .
C14 C 0.0421(2) 0.4665(4) 0.2661(2) 0.0294(7) Uani 1 1 d . . .
H14 H 0.0784 0.4274 0.3118 0.035 Uiso 1 1 calc R . .
C13 C -0.0464(2) 0.4261(3) 0.24424(19) 0.0243(6) Uani 1 1 d . . .
C30 C 0.0884(2) 0.1316(3) 0.17748(19) 0.0242(6) Uani 1 1 d . . .
C28 C -0.0409(2) -0.0166(4) 0.19411(19) 0.0274(6) Uani 1 1 d . . .
H28 H -0.0728 0.0174 0.1452 0.033 Uiso 1 1 calc R . .
C7 C -0.1828(2) 0.0216(3) 0.4318(2) 0.0268(6) Uani 1 1 d . . .
C23 C -0.1040(2) -0.3370(3) 0.39655(19) 0.0254(6) Uani 1 1 d . . .
C31 C 0.1742(2) 0.1786(4) 0.2061(2) 0.0273(6) Uani 1 1 d . . .
H31 H 0.2077 0.1395 0.2532 0.033 Uiso 1 1 calc R . .
C24 C -0.0701(2) -0.2533(3) 0.35870(19) 0.0246(6) Uani 1 1 d . . .
C26 C -0.0327(2) -0.1574(3) 0.31128(19) 0.0240(6) Uani 1 1 d . . .
C25 C 0.0537(2) -0.1068(3) 0.3345(2) 0.0274(7) Uani 1 1 d . . .
H25 H 0.0867 -0.1367 0.3839 0.033 Uiso 1 1 calc R . .
C18 C -0.1142(2) -0.4942(4) 0.51472(19) 0.0261(6) Uani 1 1 d . . .
H18 H -0.0607 -0.4684 0.5489 0.031 Uiso 1 1 calc R . .
C32 C 0.2096(2) 0.2829(4) 0.1648(2) 0.0318(7) Uani 1 1 d . . .
H32 H 0.2675 0.3173 0.1835 0.038 Uiso 1 1 calc R . .
C16 C 0.0208(3) 0.6201(4) 0.1533(2) 0.0333(7) Uani 1 1 d . . .
H16 H 0.0420 0.6874 0.1203 0.040 Uiso 1 1 calc R . .
C33 C 0.1602(3) 0.3364(4) 0.0963(2) 0.0337(7) Uani 1 1 d . . .
H33 H 0.1830 0.4084 0.0669 0.040 Uiso 1 1 calc R . .
C17 C -0.0667(2) 0.5734(4) 0.1366(2) 0.0318(7) Uani 1 1 d . . .
H17 H -0.1046 0.6111 0.0913 0.038 Uiso 1 1 calc R . .
C6 C -0.2126(2) -0.0664(4) 0.4699(2) 0.0269(6) Uani 1 1 d . . .
C8 C -0.0672(2) 0.1839(4) 0.4035(2) 0.0294(7) Uani 1 1 d . . .
H8 H -0.0315 0.1555 0.4520 0.035 Uiso 1 1 calc R . .
C2 C -0.2754(2) -0.3329(4) 0.60606(19) 0.0279(7) Uani 1 1 d . . .
H2 H -0.2689 -0.3869 0.6532 0.034 Uiso 1 1 calc R . .
C20 C -0.2480(3) -0.6024(3) 0.4655(2) 0.0301(7) Uani 1 1 d . . .
H20 H -0.2985 -0.6619 0.4610 0.036 Uiso 1 1 calc R . .
C15 C 0.0753(2) 0.5644(4) 0.2197(2) 0.0330(7) Uani 1 1 d . . .
H15 H 0.1349 0.5933 0.2333 0.040 Uiso 1 1 calc R . .
C22 C -0.1455(2) -0.4388(3) 0.43733(18) 0.0235(6) Uani 1 1 d . . .
C5 C -0.2510(2) -0.1707(3) 0.51164(19) 0.0239(6) Uani 1 1 d . . .
C21 C -0.2293(2) -0.5052(3) 0.40738(19) 0.0261(6) Uani 1 1 d . . .
H21 H -0.2658 -0.4875 0.3577 0.031 Uiso 1 1 calc R . .
C34 C 0.0757(3) 0.2819(4) 0.0711(2) 0.0338(7) Uani 1 1 d . . .
H34 H 0.0416 0.3182 0.0236 0.041 Uiso 1 1 calc R . .
C19 C -0.1771(2) -0.5940(4) 0.5311(2) 0.0305(7) Uani 1 1 d . . .
H19 H -0.1728 -0.6469 0.5784 0.037 Uiso 1 1 calc R . .
C3 C -0.3474(2) -0.3429(4) 0.5414(2) 0.0265(6) Uani 1 1 d . . .
H3 H -0.3967 -0.4051 0.5380 0.032 Uiso 1 1 calc R . .
C4 C -0.3333(2) -0.2448(3) 0.4830(2) 0.0257(6) Uani 1 1 d . . .
H4 H -0.3712 -0.2301 0.4336 0.031 Uiso 1 1 calc R . .
C1 C -0.2146(2) -0.2284(4) 0.58854(19) 0.0275(7) Uani 1 1 d . . .
H1 H -0.1603 -0.2018 0.6212 0.033 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C19 Fe1 C3 120.72(14) . .
C19 Fe1 C2 105.99(14) . .
C3 Fe1 C2 40.72(14) . .
C19 Fe1 C21 68.48(14) . .
C3 Fe1 C21 123.21(14) . .
C2 Fe1 C21 158.90(14) . .
C19 Fe1 C20 40.69(16) . .
C3 Fe1 C20 106.22(14) . .
C2 Fe1 C20 121.86(14) . .
C21 Fe1 C20 40.82(14) . .
C19 Fe1 C4 156.69(15) . .
C3 Fe1 C4 40.44(14) . .
C2 Fe1 C4 68.47(14) . .
C21 Fe1 C4 108.10(14) . .
C20 Fe1 C4 121.59(15) . .
C19 Fe1 C1 122.10(15) . .
C3 Fe1 C1 68.94(14) . .
C2 Fe1 C1 40.76(14) . .
C21 Fe1 C1 159.42(14) . .
C20 Fe1 C1 158.14(15) . .
C4 Fe1 C1 69.39(14) . .
C19 Fe1 C18 40.41(14) . .
C3 Fe1 C18 156.43(14) . .
C2 Fe1 C18 121.12(14) . .
C21 Fe1 C18 68.71(13) . .
C20 Fe1 C18 68.49(14) . .
C4 Fe1 C18 161.82(13) . .
C1 Fe1 C18 106.96(14) . .
C19 Fe1 C5 159.83(15) . .
C3 Fe1 C5 68.64(13) . .
C2 Fe1 C5 68.56(13) . .
C21 Fe1 C5 123.50(13) . .
C20 Fe1 C5 158.72(15) . .
C4 Fe1 C5 41.23(13) . .
C1 Fe1 C5 41.22(13) . .
C18 Fe1 C5 124.48(14) . .
C19 Fe1 C22 68.17(13) . .
C3 Fe1 C22 160.79(14) . .
C2 Fe1 C22 157.82(14) . .
C21 Fe1 C22 40.91(13) . .
C20 Fe1 C22 68.57(13) . .
C4 Fe1 C22 125.31(13) . .
C1 Fe1 C22 122.81(14) . .
C18 Fe1 C22 40.67(13) . .
C5 Fe1 C22 109.12(13) . .
N3 C29 C28 122.3(3) . .
N3 C29 C30 117.0(3) . .
C28 C29 C30 120.7(3) . .
C25 N3 C29 118.6(3) . .
C17 N2 C13 118.4(3) . .
C34 N4 C30 117.7(3) . .
C11 C10 C9 119.6(3) . .
N1 C12 C11 122.6(3) . .
N1 C12 C13 116.9(3) . .
C11 C12 C13 120.5(3) . .
C28 C27 C26 120.2(3) . .
C8 N1 C12 118.8(3) . .
C10 C11 C12 118.2(3) . .
C8 C9 C10 117.6(3) . .
C8 C9 C7 121.0(3) . .
C10 C9 C7 121.4(3) . .
C15 C14 C13 118.7(3) . .
N2 C13 C14 122.4(3) . .
N2 C13 C12 116.8(3) . .
C14 C13 C12 120.8(3) . .
N4 C30 C31 122.2(3) . .
N4 C30 C29 116.7(3) . .
C31 C30 C29 121.1(3) . .
C27 C28 C29 118.8(3) . .
C6 C7 C9 176.4(4) . .
C24 C23 C22 177.1(3) . .
C32 C31 C30 118.9(3) . .
C23 C24 C26 177.5(3) . .
C27 C26 C25 116.7(3) . .
C27 C26 C24 121.8(3) . .
C25 C26 C24 121.6(3) . .
N3 C25 C26 123.5(3) . .
C19 C18 C22 107.8(3) . .
C19 C18 Fe1 69.13(19) . .
C22 C18 Fe1 70.08(17) . .
C33 C32 C31 119.5(3) . .
C15 C16 C17 117.5(3) . .
C32 C33 C34 118.0(3) . .
N2 C17 C16 123.6(3) . .
C7 C6 C5 177.3(4) . .
N1 C8 C9 123.2(3) . .
C3 C2 C1 108.8(3) . .
C3 C2 Fe1 69.54(18) . .
C1 C2 Fe1 69.85(19) . .
C19 C20 C21 107.7(3) . .
C19 C20 Fe1 69.41(19) . .
C21 C20 Fe1 69.55(17) . .
C14 C15 C16 119.5(3) . .
C23 C22 C18 127.6(3) . .
C23 C22 C21 125.0(3) . .
C18 C22 C21 107.4(3) . .
C23 C22 Fe1 126.9(2) . .
C18 C22 Fe1 69.24(18) . .
C21 C22 Fe1 68.67(18) . .
C6 C5 C4 125.5(3) . .
C6 C5 C1 127.1(3) . .
C4 C5 C1 107.3(3) . .
C6 C5 Fe1 125.4(2) . .
C4 C5 Fe1 68.80(17) . .
C1 C5 Fe1 68.94(17) . .
C20 C21 C22 108.0(3) . .
C20 C21 Fe1 69.64(19) . .
C22 C21 Fe1 70.41(17) . .
N4 C34 C33 123.7(3) . .
C18 C19 C20 109.0(3) . .
C18 C19 Fe1 70.46(18) . .
C20 C19 Fe1 69.90(18) . .
C4 C3 C2 108.6(3) . .
C4 C3 Fe1 69.98(18) . .
C2 C3 Fe1 69.74(19) . .
C3 C4 C5 108.0(3) . .
C3 C4 Fe1 69.58(18) . .
C5 C4 Fe1 69.97(17) . .
C2 C1 C5 107.2(3) . .
C2 C1 Fe1 69.39(18) . .
C5 C1 Fe1 69.85(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C19 2.042(3) .
Fe1 C3 2.044(3) .
Fe1 C2 2.046(3) .
Fe1 C21 2.047(3) .
Fe1 C20 2.048(3) .
Fe1 C4 2.049(3) .
Fe1 C1 2.052(3) .
Fe1 C18 2.059(3) .
Fe1 C5 2.065(3) .
Fe1 C22 2.071(3) .
C29 N3 1.338(4) .
C29 C28 1.392(5) .
C29 C30 1.486(5) .
N3 C25 1.338(5) .
N2 C17 1.330(5) .
N2 C13 1.334(5) .
N4 C34 1.336(5) .
N4 C30 1.343(5) .
C10 C11 1.384(5) .
C10 C9 1.401(5) .
C12 N1 1.335(4) .
C12 C11 1.406(5) .
C12 C13 1.484(5) .
C27 C28 1.380(5) .
C27 C26 1.396(5) .
N1 C8 1.332(5) .
C9 C8 1.399(5) .
C9 C7 1.438(5) .
C14 C15 1.383(5) .
C14 C13 1.404(5) .
C30 C31 1.398(5) .
C7 C6 1.201(5) .
C23 C24 1.207(5) .
C23 C22 1.413(5) .
C31 C32 1.384(5) .
C24 C26 1.417(5) .
C26 C25 1.405(5) .
C18 C19 1.417(5) .
C18 C22 1.435(4) .
C32 C33 1.375(6) .
C16 C15 1.388(6) .
C16 C17 1.405(5) .
C33 C34 1.395(6) .
C6 C5 1.412(5) .
C2 C3 1.423(5) .
C2 C1 1.427(5) .
C20 C19 1.422(6) .
C20 C21 1.428(5) .
C22 C21 1.439(5) .
C5 C4 1.448(5) .
C5 C1 1.449(5) .
C3 C4 1.414(5) .
