#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/77/4107756.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_4107756
loop_
_publ_author_name
'Masato Kujime'
'Chiemi Izumi'
'Masaaki Tomura'
'Masahiko Hada'
'Hiroshi Fujii'
_publ_section_title
;
 Effect of a Tridentate Ligand on the Structure, Electronic Structure, and
 Reactivity of the Copper(I) Nitrite Complex: Role of the Conserved
 Three-Histidine Ligand Environment of the Type-2 Copper Site in
 Copper-Containing Nitrite Reductases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6088
_journal_page_last               6098
_journal_paper_doi               10.1021/ja075575b
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C16 H22 Cu N7 O2 '
_chemical_formula_sum            'C16 H22 Cu N7 O2'
_chemical_formula_weight         407.94
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.196(3)
_cell_length_b                   13.135(2)
_cell_length_c                   7.773(1)
_cell_measurement_reflns_used    6683
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1857.8(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9833
_diffrn_measured_fraction_theta_max 0.9833
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18681
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.729
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2182
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                1696
_reflns_number_total             2182
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja075575b-file005.cif
_cod_data_source_block           '_TPMMe'
_cod_original_cell_volume        1857(1)
_cod_original_formula_sum        'C16 H22 Cu N7 O2 '
_cod_database_code               4107756
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-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_calc_flag
_atom_site_refinement_flags
Cu(1) Cu 0.69845(4) 0.2500 0.14976(10) 0.0293(2) Uani 1.00 d S
O(1) O 0.5599(3) 0.2500 0.0155(6) 0.059(2) Uani 1.00 d S
O(2) O 0.5601(3) 0.2500 0.2855(6) 0.053(2) Uani 1.00 d S
N(1) N 0.5950(3) 0.2500 0.1427(8) 0.042(2) Uani 1.00 d S
N(2) N 0.7736(3) 0.2500 -0.0592(6) 0.026(1) Uani 1.00 d S
N(3) N 0.8467(3) 0.2500 -0.0138(6) 0.026(1) Uani 1.00 d S
N(4) N 0.7643(2) 0.3567(2) 0.2653(4) 0.0260(8) Uani 1.00 d .
N(4*) N 0.7643(2) 0.1433(2) 0.2653(4) 0.0260(8) Uani 1.00 d .
N(5) N 0.8391(2) 0.3420(2) 0.2518(4) 0.0251(8) Uani 1.00 d .
N(5*) N 0.8391(2) 0.1580(2) 0.2518(4) 0.0251(8) Uani 1.00 d .
C(1) C 0.8903(3) 0.2500 -0.1544(7) 0.032(2) Uani 1.00 d S
C(2) C 0.8457(4) 0.2500 -0.2936(7) 0.033(2) Uani 1.00 d S
C(3) C 0.7730(4) 0.2500 -0.2299(7) 0.029(1) Uani 1.00 d S
C(4) C 0.9712(4) 0.2500 -0.1460(9) 0.056(2) Uani 1.00 d S
C(5) C 0.7030(4) 0.2500 -0.3262(8) 0.040(2) Uani 1.00 d S
C(6) C 0.8764(2) 0.4252(3) 0.3102(5) 0.033(1) Uani 1.00 d .
C(6*) C 0.8764(2) 0.0748(3) 0.3102(5) 0.033(1) Uani 1.00 d .
C(7) C 0.8244(3) 0.4921(3) 0.3667(5) 0.036(1) Uani 1.00 d .
C(7*) C 0.8244(3) 0.0079(3) 0.3667(5) 0.036(1) Uani 1.00 d .
C(8) C 0.7557(2) 0.4477(3) 0.3359(5) 0.0284(10) Uani 1.00 d .
C(8*) C 0.7557(2) 0.0523(3) 0.3359(5) 0.0284(10) Uani 1.00 d .
C(9) C 0.9580(3) 0.4355(4) 0.2992(8) 0.059(2) Uani 1.00 d .
C(9*) C 0.9580(3) 0.0645(4) 0.2992(8) 0.059(2) Uani 1.00 d .
C(10*) C 0.6804(3) 0.0124(3) 0.3693(6) 0.039(1) Uani 1.00 d .
C(10) C 0.6804(3) 0.4876(3) 0.3693(6) 0.039(1) Uani 1.00 d .
C(11) C 0.8673(3) 0.2500 0.1674(6) 0.024(1) Uani 1.00 d S
H(1) H 0.8603 0.2500 -0.4110 0.0399 Uiso 1.00 calc S
H(2) H 0.9875 0.1909 -0.0867 0.0667 Uiso 1.00 calc .
H(3) H 0.9908 0.2500 -0.2593 0.0667 Uiso 1.00 calc S
H(4) H 0.9875 0.3091 -0.0867 0.0667 Uiso 1.00 calc .
H(5) H 0.6755 0.3091 -0.2972 0.0479 Uiso 1.00 calc .
H(6) H 0.7129 0.2500 -0.4462 0.0479 Uiso 1.00 calc S
H(7) H 0.6755 0.1909 -0.2972 0.0479 Uiso 1.00 calc .
H(8) H 0.8331 0.5568 0.4175 0.0428 Uiso 1.00 calc .
H(8*) H 0.8331 -0.0568 0.4175 0.0428 Uiso 1.00 calc .
H(9) H 0.9806 0.3823 0.3629 0.0712 Uiso 1.00 calc .
H(9*) H 0.9806 0.1177 0.3629 0.0712 Uiso 1.00 calc .
H(10) H 0.9729 0.4314 0.1823 0.0712 Uiso 1.00 calc .
H(10*) H 0.9729 0.0686 0.1823 0.0712 Uiso 1.00 calc .
H(11) H 0.9724 0.4994 0.3455 0.0712 Uiso 1.00 calc .
H(11*) H 0.9724 0.0006 0.3455 0.0712 Uiso 1.00 calc .
H(12*) H 0.6837 -0.0530 0.4207 0.0473 Uiso 1.00 calc .
H(12) H 0.6837 0.5530 0.4207 0.0473 Uiso 1.00 calc .
H(13*) H 0.6543 0.0075 0.2637 0.0473 Uiso 1.00 calc .
H(13) H 0.6543 0.4925 0.2637 0.0473 Uiso 1.00 calc .
H(14*) H 0.6552 0.0574 0.4447 0.0473 Uiso 1.00 calc .
H(14) H 0.6552 0.4426 0.4447 0.0473 Uiso 1.00 calc .
H(15) H 0.9194 0.2500 0.1754 0.0286 Uiso 1.00 calc S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
_geom_angle_publ_flag
N(1) Cu(1) N(2) 128.4(2) . yes
N(1) Cu(1) N(4) 126.7(1) . yes
N(1) Cu(1) N(4) 126.7(1) 7_555 yes
N(2) Cu(1) N(4) 87.6(1) . yes
N(2) Cu(1) N(4) 87.6(1) 7_555 yes
N(4) Cu(1) N(4) 86.2(2) 7_555 yes
Cu(1) N(1) O(1) 124.5(5) . yes
Cu(1) N(1) O(2) 118.1(5) . yes
O(1) N(1) O(2) 117.4(5) . yes
Cu(1) N(2) N(3) 115.2(3) . yes
Cu(1) N(2) C(3) 139.4(4) . yes
N(3) N(2) C(3) 105.3(5) . yes
N(2) N(3) C(1) 111.1(5) . yes
N(2) N(3) C(11) 119.8(4) . yes
C(1) N(3) C(11) 129.1(5) . yes
Cu(1) N(4) N(5) 116.6(2) . yes
Cu(1) N(4) C(8) 136.7(3) . yes
N(5) N(4) C(8) 106.0(3) . yes
N(4) N(5) C(6) 110.7(3) . yes
N(4) N(5) C(11) 119.6(3) . yes
C(6) N(5) C(11) 129.4(4) . yes
N(3) C(1) C(2) 107.2(5) . yes
N(3) C(1) C(4) 123.4(6) . yes
C(2) C(1) C(4) 129.4(6) . yes
C(1) C(2) C(3) 106.3(5) . yes
N(2) C(3) C(2) 110.1(5) . yes
N(2) C(3) C(5) 120.9(6) . yes
C(2) C(3) C(5) 129.0(5) . yes
N(5) C(6) C(7) 106.2(4) . yes
N(5) C(6) C(9) 123.2(4) . yes
C(7) C(6) C(9) 130.5(4) . yes
C(6) C(7) C(8) 107.2(4) . yes
N(4) C(8) C(7) 109.9(4) . yes
N(4) C(8) C(10) 119.9(4) . yes
C(7) C(8) C(10) 130.2(4) . yes
N(3) C(11) N(5) 110.0(3) . yes
N(3) C(11) N(5) 110.0(3) 7_555 yes
N(5) C(11) N(5) 110.8(4) 7_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1) N(1) 1.883(6) . yes
Cu(1) N(2) 2.124(5) . yes
Cu(1) N(4) 2.051(3) . yes
Cu(1) N(4) 2.051(3) 7_555 yes
O(1) N(1) 1.176(7) . yes
O(2) N(1) 1.278(7) . yes
N(2) N(3) 1.376(6) . yes
N(2) C(3) 1.327(7) . yes
N(3) C(1) 1.350(7) . yes
N(3) C(11) 1.458(6) . yes
N(4) N(5) 1.377(4) . yes
N(4) C(8) 1.325(5) . yes
N(5) C(6) 1.364(5) . yes
N(5) C(11) 1.468(4) . yes
C(1) C(2) 1.352(8) . yes
C(1) C(4) 1.474(10) . yes
C(2) C(3) 1.412(9) . yes
C(3) C(5) 1.479(9) . yes
C(6) C(7) 1.364(6) . yes
C(6) C(9) 1.494(6) . yes
C(7) C(8) 1.400(6) . yes
C(8) C(10) 1.489(6) . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(4) 3.295(9) 2_454
O(1) C(9) 3.384(7) 2_455
O(1) C(9) 3.384(7) 8_455
O(2) C(9) 3.135(6) 2_455
O(2) C(9) 3.135(6) 8_455
O(2) C(4) 3.236(9) 2_455
O(2) C(11) 3.528(8) 2_455
N(1) C(9) 3.515(7) 2_455
N(1) C(9) 3.515(7) 8_455
N(2) C(10) 3.591(5) 4_664
N(2) C(10) 3.591(5) 6_644
N(3) C(10) 3.599(4) 4_664
N(3) C(10) 3.599(4) 6_644
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu(1) N(2) N(3) C(1) 180.0 . . . yes
Cu(1) N(2) N(3) C(11) 0.0000(1) . . . yes
Cu(1) N(2) C(3) C(2) -180.0000(1) . . . yes
Cu(1) N(2) C(3) C(5) 0.0 . . . yes
Cu(1) N(4) N(5) C(6) 170.7(2) . . . yes
Cu(1) N(4) N(5) C(11) -3.8(4) . . . yes
Cu(1) N(4) C(8) C(7) -169.4(3) . . . yes
Cu(1) N(4) C(8) C(10) 10.3(6) . . . yes
Cu(1) N(4) N(5) C(6) -170.7(2) 7_555 7_555 7_555 yes
Cu(1) N(4) N(5) C(11) 3.8(4) 7_555 7_555 . yes
Cu(1) N(4) C(8) C(7) 169.4(3) 7_555 7_555 7_555 yes
Cu(1) N(4) C(8) C(10) -10.3(6) 7_555 7_555 7_555 yes
O(1) N(1) Cu(1) N(2) 0.0000(1) . . . yes
O(1) N(1) Cu(1) N(4) 121.6(2) . . . yes
O(1) N(1) Cu(1) N(4) -121.6(2) . . 7_555 yes
O(2) N(1) Cu(1) N(2) 180.0 . . . yes
O(2) N(1) Cu(1) N(4) -58.4(2) . . . yes
O(2) N(1) Cu(1) N(4) 58.4(2) . . 7_555 yes
N(1) Cu(1) N(2) N(3) 180.0 . . . yes
N(1) Cu(1) N(2) C(3) 0.0000(1) . . . yes
N(1) Cu(1) N(4) N(5) -179.0(3) . . . yes
N(1) Cu(1) N(4) C(8) -9.9(5) . . . yes
N(1) Cu(1) N(4) N(5) 179.0(3) . 7_555 7_555 yes
N(1) Cu(1) N(4) C(8) 9.9(5) . 7_555 7_555 yes
N(2) Cu(1) N(4) N(5) -40.9(2) . . . yes
N(2) Cu(1) N(4) C(8) 128.2(4) . . . yes
N(2) Cu(1) N(4) N(5) 40.9(2) . 7_555 7_555 yes
N(2) Cu(1) N(4) C(8) -128.2(4) . 7_555 7_555 yes
N(2) N(3) C(1) C(2) 0.0000(2) . . . yes
N(2) N(3) C(1) C(4) 180.0 . . . yes
N(2) N(3) C(11) N(5) -61.2(3) . . . yes
N(2) N(3) C(11) N(5) 61.2(3) . . 7_555 yes
N(2) C(3) C(2) C(1) 0.0000(1) . . . yes
N(3) N(2) Cu(1) N(4) 43.13(9) . . . yes
N(3) N(2) Cu(1) N(4) -43.13(9) . . 7_555 yes
N(3) N(2) C(3) C(2) 0.0 . . . yes
N(3) N(2) C(3) C(5) 180.0000(1) . . . yes
N(3) C(1) C(2) C(3) 0.0000(1) . . . yes
N(3) C(11) N(5) N(4) 64.7(4) . . . yes
N(3) C(11) N(5) C(6) -108.7(5) . . . yes
N(3) C(11) N(5) N(4) -64.7(4) . 7_555 7_555 yes
N(3) C(11) N(5) C(6) 108.7(5) . 7_555 7_555 yes
N(4) Cu(1) N(2) C(3) -136.87(9) . . . yes
N(4) Cu(1) N(4) N(5) -46.9(3) . 7_555 7_555 yes
N(4) Cu(1) N(4) C(8) 144.0(3) . 7_555 7_555 yes
N(4) N(5) C(6) C(7) 2.0(4) . . . yes
N(4) N(5) C(6) C(9) -175.0(4) . . . yes
N(4) N(5) C(11) N(5) -57.2(5) . . 7_555 yes
N(4) C(8) C(7) C(6) 0.7(5) . . . yes
N(5) N(4) C(8) C(7) 0.5(4) . . . yes
N(5) N(4) C(8) C(10) -179.9(3) . . . yes
N(5) C(6) C(7) C(8) -1.6(5) . . . yes
N(5) C(11) N(3) C(1) 118.8(3) . . . yes
N(5) C(11) N(5) C(6) -129.5(4) . 7_555 7_555 yes
C(1) N(3) N(2) C(3) 0.0000(3) . . . yes
C(1) C(2) C(3) C(5) -180.0000(1) . . . yes
C(2) C(1) N(3) C(11) -180.0 . . . yes
C(3) N(2) N(3) C(11) 180.0000(1) . . . yes
C(3) C(2) C(1) C(4) -180.0000(2) . . . yes
C(4) C(1) N(3) C(11) 0.0 . . . yes
C(6) N(5) N(4) C(8) -1.5(4) . . . yes
C(6) C(7) C(8) C(10) -178.9(4) . . . yes
C(7) C(6) N(5) C(11) 175.8(4) . . . yes
C(8) N(4) N(5) C(11) -176.0(3) . . . yes
C(8) C(7) C(6) C(9) 175.1(5) . . . yes
C(9) C(6) N(5) C(11) -1.2(7) . . . yes
C(9) C(6) N(5) C(11) -1.2(7) . . . yes
