#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:14:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179445 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/42/4334216.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_4334216
loop_
_publ_author_name
'Ashley M. Wright'
'Homaira T. Zaman'
'Guang Wu'
'Trevor W. Hayton'
_publ_section_title
;
 Nitric Oxide Release from a Nickel Nitrosyl Complex Induced by
 One-Electron Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3207
_journal_page_last               3216
_journal_paper_doi               10.1021/ic302697v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C10 H8 I N3 Ni O'
_chemical_formula_weight         371.80
_chemical_name_systematic
; 
 nickel (0) nitrosyl iodide bipyridine
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 112.748(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9792(9)
_cell_length_b                   11.8611(8)
_cell_length_c                   7.7282(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1181.73(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5461
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    4.235
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_description       rod
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0235P)²+0.3828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                1699
_reflns_number_total             1883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302697v_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1181.73(13)
_cod_database_code               4334216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.691827(13) 0.5000 0.67176(2) 0.01445(5) Uani 1 2 d S
Ni Ni 0.80683(3) 0.5000 0.47562(5) 0.01552(8) Uani 1 2 d S
N2 N 0.91643(13) 0.60917(13) 0.6259(2) 0.0156(3) Uani 1 1 d .
N1 N 0.7242(2) 0.5000 0.2542(4) 0.0206(5) Uani 1 2 d S
O1 O 0.6526(2) 0.5000 0.1147(3) 0.0328(5) Uani 1 2 d S
C2 C 1.08434(16) 0.62743(16) 0.8751(3) 0.0168(3) Uani 1 1 d .
H2 H 1.1441 0.5928 0.9655 0.020 Uiso 1 1 calc R
C1 C 1.00318(14) 0.56235(15) 0.7547(2) 0.0137(3) Uani 1 1 d .
C5 C 0.91036(16) 0.72206(17) 0.6139(3) 0.0201(4) Uani 1 1 d .
H5 H 0.8499 0.7552 0.5231 0.024 Uiso 1 1 calc R
C3 C 1.07644(16) 0.74424(16) 0.8607(3) 0.0201(4) Uani 1 1 d .
H3 H 1.1310 0.7906 0.9411 0.024 Uiso 1 1 calc R
C4 C 0.98826(17) 0.79239(17) 0.7280(3) 0.0216(4) Uani 1 1 d .
H4 H 0.9814 0.8720 0.7156 0.026 Uiso 1 1 calc R
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
I1 0.01303(8) 0.01606(8) 0.01524(8) 0.000 0.00654(6) 0.000
Ni 0.01367(17) 0.01904(16) 0.01452(16) 0.000 0.00619(13) 0.000
N2 0.0132(7) 0.0167(7) 0.0191(7) 0.0027(6) 0.0088(6) 0.0003(6)
N1 0.0242(13) 0.0204(11) 0.0214(12) 0.000 0.0133(11) 0.000
O1 0.0358(14) 0.0412(14) 0.0185(10) 0.000 0.0074(10) 0.000
C2 0.0160(9) 0.0179(8) 0.0175(8) -0.0002(7) 0.0077(7) -0.0009(7)
C1 0.0152(8) 0.0144(8) 0.0149(8) 0.0013(6) 0.0095(7) 0.0004(6)
C5 0.0171(9) 0.0188(8) 0.0264(10) 0.0074(7) 0.0108(8) 0.0018(7)
C3 0.0206(10) 0.0190(8) 0.0234(9) -0.0020(8) 0.0115(8) -0.0044(8)
C4 0.0233(10) 0.0152(8) 0.0312(10) 0.0024(8) 0.0160(9) -0.0008(7)
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 Ni N2 132.30(6) . .
N1 Ni N2 132.30(6) . 6_565
N2 Ni N2 80.74(9) . 6_565
N1 Ni I1 105.12(9) . .
N2 Ni I1 99.74(5) . .
N2 Ni I1 99.74(5) 6_565 .
C5 N2 C1 118.29(17) . .
C5 N2 Ni 126.31(14) . .
C1 N2 Ni 115.37(12) . .
O1 N1 Ni 167.0(2) . .
C1 C2 C3 118.72(18) . .
N2 C1 C2 122.08(17) . .
N2 C1 C1 114.19(10) . 6_565
C2 C1 C1 123.73(11) . 6_565
N2 C5 C4 122.96(19) . .
C4 C3 C2 119.35(19) . .
C5 C4 C3 118.59(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Ni 2.6013(4) .
Ni N1 1.653(3) .
Ni N2 1.9992(17) .
Ni N2 1.9992(17) 6_565
N2 C5 1.343(2) .
N2 C1 1.355(2) .
N1 O1 1.153(4) .
C2 C1 1.390(3) .
C2 C3 1.391(3) .
C1 C1 1.479(4) 6_565
C5 C4 1.384(3) .
C3 C4 1.386(3) .
