#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/70/1517025.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_1517025
loop_
_publ_author_name
'Yoo, Changho'
'Oh, Seohee'
'Kim, Jin'
'Lee, Yunho'
_publ_section_title
;
 Transmethylation of a four-coordinate nickel(i) monocarbonyl species with
 methyl iodide
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3853
_journal_paper_doi               10.1039/C4SC01089B
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C4 H9 Cd N6 O9'
_chemical_formula_weight         397.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.9350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6999(5)
_cell_length_b                   9.4421(4)
_cell_length_c                   11.2283(5)
_cell_measurement_reflns_used    8558
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.29
_cell_volume                     1073.00(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13540
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.7864
_exptl_absorpt_correction_T_min  0.7864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_density_diffrn    2.461
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                3605
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc01089b2.cif
_cod_data_source_block           cdoxams
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 1517024--1517032.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1517025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Cd Cd 0.224201(9) 0.153852(9) -0.322449(8) 0.01147(6) Uani 1 1 d
C1 C 0.08056(14) -0.03696(14) -0.22638(13) 0.0136(2) Uani 1 1 d
N1 N 0.01918(15) -0.15005(11) -0.06087(14) 0.0143(3) Uani 1 1 d
H1 H 0.095(3) -0.119(3) -0.008(3) 0.031(6) Uiso 1 1 d
O1 O 0.17379(10) 0.02069(11) -0.14244(10) 0.01603(19) Uani 1 1 d
C2 C -0.01491(14) -0.13149(14) -0.18476(13) 0.0121(2) Uani 1 1 d
O2 O 0.05550(12) -0.02083(12) -0.34253(10) 0.0193(2) Uani 1 1 d
N2 N -0.06230(12) -0.23187(13) -0.01093(11) 0.0146(2) Uani 1 1 d
H2A H -0.087(3) -0.182(2) 0.040(2) 0.030(6) Uiso 1 1 d
H2B H -0.015(2) -0.295(3) 0.044(2) 0.027(5) Uiso 1 1 d
O3 O -0.11570(11) -0.18173(12) -0.26260(10) 0.01581(19) Uani 1 1 d
C3 C 0.45031(17) 0.33203(15) -0.20794(17) 0.0142(3) Uani 1 1 d
N3 N 0.62681(12) 0.44749(13) -0.04564(12) 0.0154(2) Uani 1 1 d
H3 H 0.592(3) 0.406(3) 0.016(3) 0.049(7) Uiso 1 1 d
C4 C 0.57268(13) 0.42814(14) -0.16853(12) 0.0132(2) Uani 1 1 d
O4 O 0.38241(12) 0.33264(11) -0.32204(11) 0.0184(2) Uani 1 1 d
N4 N 0.73446(13) 0.54113(14) -0.00168(12) 0.0172(2) Uani 1 1 d
H4A H 0.717(2) 0.608(2) 0.046(2) 0.019(5) Uiso 1 1 d
H4B H 0.805(3) 0.479(3) 0.041(3) 0.043(7) Uiso 1 1 d
O5 O 0.42396(11) 0.26148(11) -0.12405(11) 0.0180(2) Uani 1 1 d
N5 N 0.44093(12) -0.01927(14) 0.01315(11) 0.0166(2) Uani 1 1 d
H5A H 0.3747(19) -0.0204(19) -0.0567(19) 0.012(4) Uiso 1 1 d
H5B H 0.466(2) -0.113(3) 0.050(2) 0.026(5) Uiso 1 1 d
H5C H 0.430(2) 0.050(2) 0.077(2) 0.029(6) Uiso 1 1 d
N6 N 0.27260(15) 0.65170(12) -0.26861(14) 0.0184(3) Uani 1 1 d
O6 O 0.61219(10) 0.48453(12) -0.24889(10) 0.01648(19) Uani 1 1 d
O11 O 0.38275(15) 0.65039(13) -0.18369(14) 0.0294(3) Uani 1 1 d
O12 O 0.16761(17) 0.65294(13) -0.24308(18) 0.0291(3) Uani 1 1 d
O13 O 0.27017(16) 0.65231(14) -0.38109(15) 0.0288(4) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O6 Cd O3 137.98(4) 2_644 2_554
O6 Cd N2 150.38(4) 2_644 2_554
O3 Cd N2 71.56(4) 2_554 2_554
O6 Cd O4 91.81(4) 2_644 .
O3 Cd O4 88.58(4) 2_554 .
N2 Cd O4 90.91(4) 2_554 .
O6 Cd O2 91.10(4) 2_644 .
O3 Cd O2 92.12(4) 2_554 .
N2 Cd O2 84.46(4) 2_554 .
O4 Cd O2 174.83(4) . .
O6 Cd N4 70.04(4) 2_644 2_644
O3 Cd N4 151.97(4) 2_554 2_644
N2 Cd N4 80.49(4) 2_554 2_644
O4 Cd N4 89.73(4) . 2_644
O2 Cd N4 87.24(4) . 2_644
O6 Cd O1 73.70(4) 2_644 .
O3 Cd O1 75.18(4) 2_554 .
N2 Cd O1 123.89(4) 2_554 .
O4 Cd O1 132.10(4) . .
O2 Cd O1 52.93(4) . .
N4 Cd O1 124.58(4) 2_644 .
O2 C1 O1 125.43(13) . .
O2 C1 C2 116.59(12) . .
O1 C1 C2 117.93(12) . .
C2 N1 N2 119.52(13) . .
C2 N1 H1 122.6(17) . .
N2 N1 H1 117.7(17) . .
C1 O1 Cd 86.57(8) . .
O3 C2 N1 124.53(14) . .
O3 C2 C1 121.24(12) . .
N1 C2 C1 114.21(12) . .
C1 O2 Cd 94.89(9) . .
N1 N2 Cd 108.97(9) . 2_544
N1 N2 H2A 109.4(16) . .
Cd N2 H2A 118.5(17) 2_544 .
N1 N2 H2B 110.7(16) . .
Cd N2 H2B 110.7(16) 2_544 .
H2A N2 H2B 98(2) . .
C2 O3 Cd 113.72(9) . 2_544
O4 C3 O5 124.92(15) . .
O4 C3 C4 116.74(14) . .
O5 C3 C4 118.32(14) . .
C4 N3 N4 118.89(12) . .
C4 N3 H3 123.4(17) . .
N4 N3 H3 117.5(17) . .
O6 C4 N3 124.35(13) . .
O6 C4 C3 120.43(12) . .
N3 C4 C3 115.18(12) . .
C3 O4 Cd 100.04(10) . .
N3 N4 Cd 109.71(9) . 2_654
N3 N4 H4A 110.5(14) . .
Cd N4 H4A 108.2(14) 2_654 .
N3 N4 H4B 102.3(15) . .
Cd N4 H4B 111.1(17) 2_654 .
H4A N4 H4B 115(2) . .
N5 N5 H5A 109.4(13) 3_655 .
N5 N5 H5B 99.9(13) 3_655 .
H5A N5 H5B 113.7(19) . .
N5 N5 H5C 107.2(13) 3_655 .
H5A N5 H5C 113.7(18) . .
H5B N5 H5C 111.8(19) . .
O12 N6 O11 121.38(17) . .
O12 N6 O13 120.37(16) . .
O11 N6 O13 118.25(16) . .
C4 O6 Cd 116.43(9) . 2_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd O6 2.3135(10) 2_644
Cd O3 2.3215(11) 2_554
Cd N2 2.3584(12) 2_554
Cd O4 2.3897(12) .
Cd O2 2.4012(11) .
Cd N4 2.4072(13) 2_644
Cd O1 2.5816(11) .
C1 O2 1.2526(17) .
C1 O1 1.2528(17) .
C1 C2 1.539(2) .
N1 C2 1.330(2) .
N1 N2 1.4102(18) .
N1 H1 0.89(3) .
C2 O3 1.2411(17) .
N2 Cd 2.3584(12) 2_544
N2 H2A 0.85(3) .
N2 H2B 0.89(3) .
O3 Cd 2.3215(11) 2_544
C3 O4 1.251(2) .
C3 O5 1.2582(19) .
C3 C4 1.535(2) .
N3 C4 1.3245(17) .
N3 N4 1.4083(17) .
N3 H3 0.97(3) .
C4 O6 1.2344(16) .
N4 Cd 2.4072(13) 2_654
N4 H4A 0.89(2) .
N4 H4B 0.95(3) .
N5 N5 1.435(2) 3_655
N5 H5A 0.870(19) .
N5 H5B 0.97(2) .
N5 H5C 1.00(2) .
N6 O12 1.246(2) .
N6 O11 1.253(2) .
N6 O13 1.255(2) .
O6 Cd 2.3135(10) 2_654
