#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:22 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179516 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/13/4341329.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_4341329
loop_
_publ_author_name
'Tziouris, Petros A.'
'Tsiafoulis, Constantinos G.'
'Vlasiou, Manolis'
'Miras, Haralampos N.'
'Sigalas, Michael P.'
'Keramidas, Anastasios D.'
'Kabanos, Themistoklis A.'
_publ_section_title
;
 Interaction of Chromium(III) with a N,N'-Disubstituted
 Hydroxylamine-(diamido) Ligand: A Combined Experimental and Theoretical
 Study.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11404
_journal_page_last               11414
_journal_paper_doi               10.1021/ic501778d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C12 H26 N6 O6'
_chemical_formula_weight         350.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 90.552(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0349(17)
_cell_length_b                   4.8622(5)
_cell_length_c                   21.490(2)
_cell_measurement_reflns_used    2085
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      29.0130
_cell_measurement_theta_min      4.4870
_cell_volume                     1675.4(3)
_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      102(2)
_diffrn_detector_area_resol_mean 5.2112
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4954
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68197
_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            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0538
_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)+(0.0848P)²+2.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                1689
_reflns_number_total             2026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501778d_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4341329--4341330.cif.
;
_cod_database_code               4341329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
O1 O 0.42132(10) -0.2991(3) 0.23171(7) 0.0166(4) Uani 1 1 d .
O2 O 0.31346(10) 0.3679(3) 0.39512(7) 0.0206(4) Uani 1 1 d .
N1 N 0.41923(10) -0.0007(3) 0.23099(8) 0.0138(4) Uani 1 1 d .
O3 O 0.40364(10) 0.3491(3) 0.04852(7) 0.0216(4) Uani 1 1 d .
C6 C 0.31598(13) 0.1152(4) 0.38658(9) 0.0157(4) Uani 1 1 d .
N3 N 0.39573(12) -0.0807(4) 0.01028(9) 0.0197(4) Uani 1 1 d .
C4 C 0.35576(12) 0.0790(4) 0.27641(9) 0.0156(4) Uani 1 1 d .
H7A H 0.3029 -0.0037 0.2646 0.019 Uiso 1 1 calc R
H7B H 0.3488 0.2772 0.2753 0.019 Uiso 1 1 calc R
C5 C 0.37814(13) -0.0084(4) 0.34249(9) 0.0166(4) Uani 1 1 d .
H8A H 0.3770 -0.2073 0.3457 0.020 Uiso 1 1 calc R
H8B H 0.4339 0.0543 0.3531 0.020 Uiso 1 1 calc R
C1 C 0.38827(13) 0.0769(4) 0.16879(9) 0.0163(4) Uani 1 1 d .
H9A H 0.3829 0.2754 0.1668 0.020 Uiso 1 1 calc R
H9B H 0.3332 -0.0013 0.1626 0.020 Uiso 1 1 calc R
C3 C 0.41350(12) 0.0980(4) 0.05512(9) 0.0151(4) Uani 1 1 d .
N2 N 0.26290(12) -0.0570(4) 0.41364(9) 0.0215(4) Uani 1 1 d .
C2 C 0.44454(13) -0.0187(4) 0.11629(9) 0.0168(4) Uani 1 1 d .
H12A H 0.5012 0.0425 0.1242 0.020 Uiso 1 1 calc R
H12B H 0.4446 -0.2180 0.1143 0.020 Uiso 1 1 calc R
H4 H 0.3849(18) -0.019(6) -0.0280(13) 0.028(7) Uiso 1 1 d .
H2 H 0.2644(18) -0.233(7) 0.4064(13) 0.028(7) Uiso 1 1 d .
H5 H 0.4085(19) -0.254(7) 0.0165(14) 0.035(8) Uiso 1 1 d .
H1 H 0.224(2) 0.016(8) 0.4421(16) 0.059(10) Uiso 1 1 d .
H3 H 0.469(2) -0.339(7) 0.2439(16) 0.046(10) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0166(8) 0.0067(7) 0.0264(8) -0.0005(6) -0.0046(6) 0.0010(6)
O2 0.0310(9) 0.0093(7) 0.0215(7) -0.0010(6) -0.0038(6) -0.0001(6)
N1 0.0164(8) 0.0053(8) 0.0195(8) -0.0003(6) -0.0040(6) -0.0002(6)
O3 0.0291(9) 0.0097(7) 0.0261(8) 0.0019(6) 0.0032(6) 0.0014(6)
C6 0.0193(10) 0.0105(9) 0.0172(9) 0.0000(7) -0.0072(8) 0.0007(8)
N3 0.0282(10) 0.0116(9) 0.0193(9) 0.0019(7) -0.0037(7) -0.0004(8)
C4 0.0150(9) 0.0117(9) 0.0202(10) 0.0005(8) -0.0016(7) 0.0007(8)
C5 0.0162(10) 0.0106(9) 0.0230(10) 0.0010(8) -0.0046(8) -0.0013(8)
C1 0.0163(10) 0.0109(9) 0.0215(10) 0.0000(8) -0.0050(8) 0.0022(8)
C3 0.0132(9) 0.0119(10) 0.0204(10) 0.0010(7) 0.0028(7) -0.0005(8)
N2 0.0243(10) 0.0117(9) 0.0286(10) -0.0005(8) 0.0044(8) 0.0007(8)
C2 0.0162(10) 0.0125(10) 0.0217(10) -0.0015(8) -0.0032(8) 0.0005(8)
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'
O O 0.0106 0.0060 '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
O1 N1 C4 105.84(15)
O1 N1 C1 105.88(14)
C4 N1 C1 107.83(15)
O2 C6 N2 122.4(2)
O2 C6 C5 120.64(19)
N2 C6 C5 116.95(18)
N1 C4 C5 112.81(16)
C6 C5 C4 108.91(16)
N1 C1 C2 113.43(16)
O3 C3 N3 122.4(2)
O3 C3 C2 120.66(18)
N3 C3 C2 116.92(18)
C3 C2 C1 109.71(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 N1 1.451(2)
O2 C6 1.243(2)
N1 C4 1.469(3)
N1 C1 1.471(2)
O3 C3 1.239(2)
C6 N2 1.332(3)
C6 C5 1.507(3)
N3 C3 1.326(3)
C4 C5 1.522(3)
C1 C2 1.524(3)
C3 C2 1.512(3)
