#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054348.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_7054348
loop_
_publ_author_name
'Sunkari, Sailaja S.'
'Kharediya, Bhagwan'
'Saha, Satyen'
'Elrez, Bahjat'
'Sutter, Jean-Pascal'
_publ_section_title
;
 Chain of dimers to assembly of trimers: temperature and ligand influenced
 formation of novel supramolecular assemblies of Cu(ii) with isomeric
 (aminomethyl) pyridines and azide
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3529
_journal_paper_doi               10.1039/C4NJ00374H
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C12 H16 N10 Ni'
_chemical_formula_sum            'C12 H16 N10 Ni'
_chemical_formula_weight         359.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.504(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6717(2)
_cell_length_b                   9.0238(2)
_cell_length_c                   9.3952(3)
_cell_measurement_reflns_used    1795
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.2550
_cell_measurement_theta_min      3.1090
_cell_volume                     732.92(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3075
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         2.356
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0265P)²+0.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1325
_reflns_number_total             1488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7054186
_cod_data_source_file            c4nj00374h2.cif
_cod_data_source_block           compd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'DIRECT' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (15
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        732.91(4)
_cod_database_code               7054348
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.730
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.5000 0.0000 0.5000 0.01968(10) Uani 1 2 d S . P
N1 N 0.72607(15) 0.04238(15) 0.58193(14) 0.0215(3) Uani 1 1 d . . .
N2 N 0.58529(16) 0.10128(15) 0.32345(15) 0.0254(3) Uani 1 1 d . . .
H2A H 0.6201 0.0331 0.2655 0.030 Uiso 1 1 calc R U .
H2B H 0.5105 0.1524 0.2753 0.030 Uiso 1 1 calc R U .
N3 N 0.42583(18) 0.21187(16) 0.57787(16) 0.0307(3) Uani 1 1 d . . .
N4 N 0.36223(16) 0.30232(16) 0.50355(15) 0.0281(3) Uani 1 1 d . . .
N5 N 0.2979(2) 0.3931(2) 0.4342(2) 0.0560(5) Uani 1 1 d . . .
C1 C 0.80072(19) 0.14045(17) 0.50510(18) 0.0237(3) Uani 1 1 d . . .
C2 C 0.95168(19) 0.18394(18) 0.54423(19) 0.0288(4) Uani 1 1 d . . .
H2 H 1.0008 0.2527 0.4895 0.035 Uiso 1 1 calc R U .
C3 C 1.0276(2) 0.12432(19) 0.6646(2) 0.0310(4) Uani 1 1 d . . .
H3 H 1.1286 0.1525 0.6927 0.037 Uiso 1 1 calc R U .
C4 C 0.9521(2) 0.02210(18) 0.7434(2) 0.0302(4) Uani 1 1 d . . .
H4 H 1.0015 -0.0200 0.8251 0.036 Uiso 1 1 calc R U .
C5 C 0.8020(2) -0.01648(17) 0.69866(18) 0.0263(4) Uani 1 1 d . . .
H5 H 0.7515 -0.0860 0.7514 0.032 Uiso 1 1 calc R U .
C6 C 0.7120(2) 0.20130(19) 0.37464(19) 0.0296(4) Uani 1 1 d . . .
H6A H 0.6696 0.2973 0.3967 0.035 Uiso 1 1 calc R U .
H6B H 0.7816 0.2150 0.2997 0.035 Uiso 1 1 calc R U .
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
N2 Ni1 N2 180.00(7) . 3_656 y
N2 Ni1 N1 80.26(5) . . y
N2 Ni1 N1 99.74(5) 3_656 . y
N2 Ni1 N1 99.74(5) . 3_656 y
N2 Ni1 N1 80.26(5) 3_656 3_656 y
N1 Ni1 N1 180.0 . 3_656 y
N2 Ni1 N3 90.87(6) . . y
N2 Ni1 N3 89.13(6) 3_656 . y
N1 Ni1 N3 90.51(5) . . y
N1 Ni1 N3 89.49(5) 3_656 . y
N2 Ni1 N3 89.13(6) . 3_656 y
N2 Ni1 N3 90.87(6) 3_656 3_656 y
N1 Ni1 N3 89.49(5) . 3_656 y
N1 Ni1 N3 90.51(5) 3_656 3_656 y
N3 Ni1 N3 180.00(8) . 3_656 y
C1 N1 C5 118.29(14) . . ?
C1 N1 Ni1 113.72(10) . . ?
C5 N1 Ni1 127.99(11) . . ?
C6 N2 Ni1 108.16(10) . . ?
C6 N2 H2A 110.1 . . ?
Ni1 N2 H2A 110.1 . . ?
C6 N2 H2B 110.1 . . ?
Ni1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
N4 N3 Ni1 123.23(12) . . ?
N5 N4 N3 177.89(19) . . ?
N1 C1 C2 121.95(15) . . ?
N1 C1 C6 116.34(14) . . ?
C2 C1 C6 121.71(15) . . ?
C3 C2 C1 119.25(16) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.12(16) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.77(16) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.60(16) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C1 111.36(13) . . ?
N2 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
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
Ni1 N2 2.0800(13) . y
Ni1 N2 2.0800(13) 3_656 y
Ni1 N1 2.0845(13) . y
Ni1 N1 2.0845(13) 3_656 y
Ni1 N3 2.1629(14) . y
Ni1 N3 2.1629(14) 3_656 y
N1 C1 1.340(2) . ?
N1 C5 1.344(2) . ?
N2 C6 1.473(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 N4 1.182(2) . ?
N4 N5 1.162(2) . ?
C1 C2 1.388(2) . ?
C1 C6 1.499(2) . ?
C2 C3 1.373(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
