#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054352.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_7054352
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 Zn1'
_chemical_formula_sum            'C12 H16 N10 Zn'
_chemical_formula_weight         365.72
_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                 94.347(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.752(3)
_cell_length_b                   9.098(3)
_cell_length_c                   9.408(3)
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.33
_cell_volume                     747.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7597
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.334
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0217
_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)+(0.0375P)²+0.1763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1425
_reflns_number_total             1518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7054190
_cod_data_source_file            c4nj00374h2.cif
_cod_data_source_block           shelx
_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        747.0(5)
_cod_original_formula_sum        'C12 H16 N10 Zn1'
_cod_database_code               7054352
#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   0.529
_shelx_estimated_absorpt_t_max   0.653
_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
Zn1 Zn 0.0000 0.0000 0.0000 0.03097(12) Uani 1 2 d S . P
N1 N 0.23133(13) 0.04316(13) 0.08490(12) 0.0266(2) Uani 1 1 d . . .
N2 N 0.08914(13) 0.10256(13) -0.17603(12) 0.0308(3) Uani 1 1 d . . .
HN2A H 0.1242 0.0351 -0.2339 0.037 Uiso 1 1 calc R U .
HN2B H 0.0160 0.1538 -0.2246 0.037 Uiso 1 1 calc R U .
N3 N -0.07992(15) 0.22281(14) 0.08032(14) 0.0386(3) Uani 1 1 d . . .
N4 N -0.14069(14) 0.31202(14) 0.00472(13) 0.0349(3) Uani 1 1 d . . .
N5 N -0.2027(2) 0.4019(2) -0.06594(18) 0.0666(5) Uani 1 1 d . . .
C1 C 0.30740(19) -0.01487(14) 0.20099(17) 0.0298(3) Uani 1 1 d . . .
H1 H 0.2577 -0.0835 0.2544 0.036 Uiso 1 1 calc R U .
C2 C 0.45681(19) 0.02342(16) 0.24440(17) 0.0339(3) Uani 1 1 d . . .
H2 H 0.5065 -0.0185 0.3253 0.041 Uiso 1 1 calc R U .
C3 C 0.53048(16) 0.12539(16) 0.16475(16) 0.0347(3) Uani 1 1 d . . .
H3 H 0.6305 0.1539 0.1919 0.042 Uiso 1 1 calc R U .
C4 C 0.45383(15) 0.18432(15) 0.04460(15) 0.0322(3) Uani 1 1 d . . .
H4 H 0.5018 0.2525 -0.0107 0.039 Uiso 1 1 calc R U .
C5 C 0.30356(15) 0.14038(14) 0.00707(14) 0.0272(3) Uani 1 1 d . . .
C6 C 0.21439(16) 0.20110(16) -0.12356(15) 0.0339(3) Uani 1 1 d . . .
H6A H 0.1720 0.2960 -0.1008 0.041 Uiso 1 1 calc R U .
H6B H 0.2833 0.2157 -0.1983 0.041 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'
Zn Zn 0.2839 1.4301 '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 Zn1 N2 180.0 . 3 y
N2 Zn1 N1 100.56(5) . 3 y
N2 Zn1 N1 79.44(5) 3 3 y
N2 Zn1 N1 79.44(5) . . y
N2 Zn1 N1 100.56(5) 3 . y
N1 Zn1 N1 180.0 3 . y
N2 Zn1 N3 89.55(5) . 3 y
N2 Zn1 N3 90.45(5) 3 3 y
N1 Zn1 N3 91.04(5) 3 3 y
N1 Zn1 N3 88.96(5) . 3 y
N2 Zn1 N3 90.45(5) . . y
N2 Zn1 N3 89.55(5) 3 . y
N1 Zn1 N3 88.95(5) 3 . y
N1 Zn1 N3 91.05(5) . . y
N3 Zn1 N3 180.0 3 . y
C5 N1 C1 118.65(12) . . ?
C5 N1 Zn1 112.79(9) . . ?
C1 N1 Zn1 128.56(10) . . ?
C6 N2 Zn1 108.52(9) . . ?
C6 N2 HN2A 110.0 . . ?
Zn1 N2 HN2A 110.0 . . ?
C6 N2 HN2B 110.0 . . ?
Zn1 N2 HN2B 110.0 . . ?
HN2A N2 HN2B 108.4 . . ?
N4 N3 Zn1 123.03(10) . . ?
N5 N4 N3 177.76(16) . . ?
N1 C1 C2 122.66(14) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.54(14) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.18(13) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.16(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.80(13) . . ?
N1 C5 C6 116.82(12) . . ?
C4 C5 C6 121.38(12) . . ?
N2 C6 C5 112.08(11) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
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
Zn1 N2 2.1019(12) . y
Zn1 N2 2.1019(12) 3 y
Zn1 N1 2.1555(13) 3 y
Zn1 N1 2.1556(13) . y
Zn1 N3 2.2912(14) 3 y
Zn1 N3 2.2912(14) . y
N1 C5 1.3373(17) . ?
N1 C1 1.343(2) . ?
N2 C6 1.4721(18) . ?
N2 HN2A 0.8900 . ?
N2 HN2B 0.8900 . ?
N3 N4 1.1791(18) . ?
N4 N5 1.162(2) . ?
C1 C2 1.385(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.3943(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.5097(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 HN2A N5 0.89 2.38 3.253(2) 165.2 2_544
N2 HN2B N3 0.89 2.26 3.0748(18) 152.5 4_565
