#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:23:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180010 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/04/7030441.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_7030441
loop_
_publ_author_name
'Nebe, Thomas'
'Beitat, Alexander'
'Würtele, Christian'
'Dücker-Benfer, Carlos'
'van Eldik, Rudi'
'McKenzie, Christine J.'
'Schindler, Siegfried'
_publ_section_title
;
 Reinvestigation of the formation of a mononuclear Fe(III) hydroperoxido
 complex using high pressure kinetics.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7768
_journal_page_last               7773
_journal_paper_doi               10.1039/c0dt00247j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C27 H29 N5'
_chemical_formula_weight         423.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.242(5)
_cell_length_b                   6.2333(12)
_cell_length_c                   17.286(4)
_cell_measurement_temperature    193(2)
_cell_volume                     2360.8(12)
_computing_cell_refinement       'STOE IPDS Software (1997)'
_computing_data_collection       'STOE IPDS Software (1997)'
_computing_data_reduction        'STOE IPDS Software (1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.1232
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10191
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                1919
_reflns_number_total             2748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00247j.txt
_cod_data_source_block           shin129s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2360.8(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C2 C 0.24395(8) 0.8631(4) 0.11240(15) 0.0531(5) Uani 1 1 d .
C3 C 0.25502(8) 1.0731(4) 0.14055(13) 0.0532(5) Uani 1 1 d .
C4 C 0.21643(7) 1.1751(3) 0.15923(13) 0.0462(5) Uani 1 1 d .
C5 C 0.16809(6) 1.0600(3) 0.14941(11) 0.0382(4) Uani 1 1 d .
C6 C 0.16013(6) 0.8484(2) 0.12067(10) 0.0312(4) Uani 1 1 d .
C7 C 0.11034(6) 0.7101(3) 0.11277(11) 0.0340(4) Uani 1 1 d .
C8 C 0.02645(7) 0.7103(3) 0.13148(12) 0.0409(4) Uani 1 1 d .
C9 C 0.06390(6) 0.6790(3) 0.23533(12) 0.0359(4) Uani 1 1 d .
C10 C 0.09005(8) 0.8532(3) 0.29443(12) 0.0408(4) Uani 1 1 d .
C11 C 0.12412(9) 0.8214(3) 0.38975(13) 0.0464(4) Uani 1 1 d .
C12 C 0.13093(9) 0.6169(3) 0.42422(13) 0.0465(4) Uani 1 1 d .
C13 C 0.10435(9) 0.4509(3) 0.36378(15) 0.0518(5) Uani 1 1 d .
C14 C 0.07131(8) 0.4785(3) 0.26964(12) 0.0467(4) Uani 0.50 1 d P
C15 C 0.01903(7) 0.9039(3) 0.00412(10) 0.0371(4) Uani 1 1 d .
N1 N 0.19700(6) 0.7485(2) 0.10178(10) 0.0424(4) Uani 1 1 d .
N2 N 0.07131(8) 0.4785(3) 0.26964(12) 0.0467(4) Uani 0.50 1 d P
N3 N 0.05916(5) 0.8326(2) 0.10056(9) 0.0323(3) Uani 1 1 d .
H2 H 0.2694(11) 0.779(4) 0.0964(19) 0.065(7) Uiso 1 1 d .
H3 H 0.2867(12) 1.158(4) 0.145(2) 0.083(8) Uiso 1 1 d .
H4 H 0.2205(9) 1.326(3) 0.1786(16) 0.049(6) Uiso 1 1 d .
H5 H 0.1401(10) 1.131(3) 0.1631(16) 0.048(5) Uiso 1 1 d .
H7A H 0.0983(8) 0.608(3) 0.0632(14) 0.036(5) Uiso 1 1 d .
H7B H 0.1263(8) 0.629(3) 0.1703(14) 0.035(5) Uiso 1 1 d .
H8A H -0.0096(9) 0.799(3) 0.1192(15) 0.043(5) Uiso 1 1 d .
H8B H 0.0135(11) 0.562(4) 0.1014(17) 0.065(7) Uiso 1 1 d .
H10 H 0.0852(9) 0.998(3) 0.2709(15) 0.050(5) Uiso 1 1 d .
H11 H 0.1416(10) 0.947(3) 0.4293(16) 0.053(6) Uiso 1 1 d .
H12 H 0.1529(10) 0.589(4) 0.4900(17) 0.060(6) Uiso 1 1 d .
H13 H 0.1064(10) 0.299(3) 0.3854(17) 0.053(6) Uiso 1 1 d .
H14 H 0.0498(16) 0.361(6) 0.229(3) 0.035(9) Uiso 0.50 1 d P
H15A H -0.0068(9) 0.782(3) -0.0329(15) 0.046(5) Uiso 1 1 d .
H15B H 0.0467(10) 0.947(3) -0.0204(16) 0.053(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'
N N 0.0061 0.0033 '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_3
N1 C2 C3 123.7(2) .
C2 C3 C4 119.00(17) .
C3 C4 C5 118.36(18) .
C6 C5 C4 119.01(17) .
N1 C6 C5 123.12(14) .
N1 C6 C7 114.85(14) .
C5 C6 C7 121.97(15) .
N3 C7 C6 113.41(13) .
N3 C8 C9 112.04(12) .
C14 C9 C10 120.53(17) .
C14 C9 C8 118.89(16) .
C10 C9 C8 120.58(15) .
C9 C10 C11 119.75(16) .
C12 C11 C10 119.40(18) .
C13 C12 C11 118.89(18) .
C12 C13 C14 122.63(17) .
C9 C14 C13 118.79(17) .
N3 C15 C15 111.70(17) 5_575
C6 N1 C2 116.85(16) .
C8 N3 C7 110.85(13) .
C8 N3 C15 112.16(12) .
C7 N3 C15 110.58(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.347(2) .
C2 C3 1.370(3) .
C3 C4 1.376(3) .
C4 C5 1.384(2) .
C5 C6 1.384(2) .
C6 N1 1.333(2) .
C6 C7 1.508(2) .
C7 N3 1.4560(19) .
C8 N3 1.452(2) .
C8 C9 1.512(2) .
C9 C14 1.351(2) .
C9 C10 1.386(2) .
C10 C11 1.390(2) .
C11 C12 1.376(3) .
C12 C13 1.359(3) .
C13 C14 1.370(3) .
C15 N3 1.4672(19) .
C15 C15 1.516(3) 5_575
