#------------------------------------------------------------------------------
#$Date: 2017-10-20 05:29:36 +0300 (Fri, 20 Oct 2017) $
#$Revision: 202168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/44/7044498.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_7044498
loop_
_publ_author_name
'Pandey, Priyanka'
'Kharediya, Bhagwan'
'El Rez, Bahjat'
'Sutter, Jean-Pascal'
'govindaraju, bhargavi'
'M V, Rajasekharan'
'Sunkari, Sailaja S.'
_publ_section_title
;
 Ligand Directed Structural Diversity and Magnetism in Copper(II)-Azido
 Assemblies with Isomeric Aminopyridines: Synthesis, Structure, Magnetism
 and Theoretical studies
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03115G
_journal_year                    2017
_chemical_compound_source
'Recrystallisation from mother liquore (MeOH-H2O) at 6 deg. C'
_chemical_formula_moiety         'C10 H16 Cu2 N16 O2'
_chemical_formula_sum            'C10 H16 Cu2 N16 O2'
_chemical_formula_weight         519.47
_chemical_melting_point          425.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-03-04 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.29(3)
_cell_angle_beta                 92.89(2)
_cell_angle_gamma                113.31(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1606(19)
_cell_length_b                   7.799(3)
_cell_length_c                   9.722(3)
_cell_measurement_reflns_used    1343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0655
_cell_measurement_theta_min      3.1079
_cell_volume                     493.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3490
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.114
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       needle
_exptl_crystal_F_000             262
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Slow evaporation of mother liquor (MeOH-H2O)'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+0.0892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1793
_reflns_number_total             2004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03115g2.cif
_cod_data_source_block           cu2apaz1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'DIRECT' changed to 'direct'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7044498
_shelx_shelxl_version_number     2016/4
_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   0.351
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
CU1 Cu 0.58196(5) 0.86787(4) 0.91138(3) 0.02769(13) Uani 1 1 d . .
OW1 O 0.8597(3) 1.1339(3) 0.8572(2) 0.0389(5) Uani 1 1 d . .
HW1A H 0.965(5) 1.151(5) 0.889(4) 0.058 Uiso 1 1 d . U
HW1B H 0.830(6) 1.217(5) 0.864(3) 0.058 Uiso 1 1 d . U
N1 N 0.4631(3) 0.7041(3) 0.7289(2) 0.0274(5) Uani 1 1 d . .
N2 N 0.6519(4) 0.9252(3) 0.5955(2) 0.0460(7) Uani 1 1 d . .
H2A H 0.725238 0.993183 0.670095 0.055 Uiso 1 1 calc R U
H2B H 0.677327 0.963692 0.516223 0.055 Uiso 1 1 calc R U
N3 N 0.3925(4) 0.9979(4) 0.8942(2) 0.0388(6) Uani 1 1 d . .
N4 N 0.2775(4) 0.9825(3) 0.7950(2) 0.0337(5) Uani 1 1 d . .
N5 N 0.1702(5) 0.9672(5) 0.7001(3) 0.0583(8) Uani 1 1 d . .
N6 N 0.7641(4) 0.7485(3) 0.9644(2) 0.0408(6) Uani 1 1 d . .
N7 N 0.7570(4) 0.6015(3) 0.9142(2) 0.0387(6) Uani 1 1 d . .
N8 N 0.7575(7) 0.4593(5) 0.8708(3) 0.0902(13) Uani 1 1 d . .
C1 C 0.3116(5) 0.5333(4) 0.7349(3) 0.0390(7) Uani 1 1 d . .
H1 H 0.289352 0.493310 0.821594 0.047 Uiso 1 1 calc R U
C2 C 0.1901(5) 0.4166(4) 0.6218(3) 0.0468(8) Uani 1 1 d . .
H2 H 0.088531 0.299907 0.630847 0.056 Uiso 1 1 calc R U
C3 C 0.2220(5) 0.4768(4) 0.4933(3) 0.0410(7) Uani 1 1 d . .
H3 H 0.140080 0.401650 0.414027 0.049 Uiso 1 1 calc R U
C4 C 0.3738(5) 0.6464(4) 0.4834(3) 0.0357(6) Uani 1 1 d . .
H4 H 0.395758 0.687921 0.397200 0.043 Uiso 1 1 calc R U
C5 C 0.4977(4) 0.7590(3) 0.6029(2) 0.0284(6) 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'
Cu Cu 0.3201 1.2651 '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
N6 CU1 N1 96.74(9) . . y
N6 CU1 N3 169.62(9) . . y
N1 CU1 N3 92.06(9) . . y
N6 CU1 N3 93.35(10) . 2_677 y
N1 CU1 N3 161.78(10) . 2_677 y
N3 CU1 N3 76.73(10) . 2_677 y
N6 CU1 OW1 91.66(10) . . y
N1 CU1 OW1 104.92(9) . . y
N3 CU1 OW1 91.37(10) . . y
N3 CU1 OW1 89.86(10) 2_677 . y
CU1 OW1 HW1A 117(3) . . ?
CU1 OW1 HW1B 108(3) . . ?
HW1A OW1 HW1B 117(4) . . ?
C5 N1 C1 117.7(2) . . ?
C5 N1 CU1 125.65(17) . . ?
C1 N1 CU1 115.82(18) . . ?
C5 N2 H2A 120.0 . . ?
C5 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N4 N3 CU1 127.34(18) . . ?
N4 N3 CU1 129.01(19) . 2_677 ?
CU1 N3 CU1 103.27(10) . 2_677 ?
N5 N4 N3 179.1(3) . . ?
N7 N6 CU1 126.5(2) . . ?
N8 N7 N6 176.4(3) . . ?
N1 C1 C2 124.0(3) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N2 C5 N1 118.1(2) . . ?
N2 C5 C4 121.3(2) . . ?
N1 C5 C4 120.6(2) . . ?
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
CU1 N6 1.957(2) . y
CU1 N1 1.998(2) . y
CU1 N3 1.999(2) . y
CU1 N3 2.020(2) 2_677 y
CU1 OW1 2.370(2) . y
OW1 HW1A 0.76(4) . ?
OW1 HW1B 0.75(4) . ?
N1 C5 1.344(3) . ?
N1 C1 1.354(4) . ?
N2 C5 1.341(3) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 N4 1.200(3) . ?
N3 CU1 2.020(2) 2_677 ?
N4 N5 1.135(3) . ?
N6 N7 1.177(3) . ?
N7 N8 1.144(4) . ?
C1 C2 1.361(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9300 . ?
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
OW1 HW1A N6_$1 0.76(4) 2.16(4) 2.886(3) 160(4) 2_777
OW1 HW1A N7_$1 0.76(4) 2.67(4) 3.260(4) 137(3) 2_777
OW1 HW1B N8_$2 0.75(4) 2.15(4) 2.897(4) 176(4) 1_565
N2 H2A OW1 0.86 2.00 2.851(3) 171.7 .
N2 H2B N5_$3 0.86 2.43 3.262(4) 162.0 2_676
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
C5 N1 C1 C2 -1.6(4)
CU1 N1 C1 C2 168.5(2)
N1 C1 C2 C3 -0.6(5)
C1 C2 C3 C4 1.2(5)
C2 C3 C4 C5 0.3(4)
C1 N1 C5 N2 -177.8(3)
CU1 N1 C5 N2 13.2(4)
C1 N1 C5 C4 3.0(4)
CU1 N1 C5 C4 -165.9(2)
C3 C4 C5 N2 178.4(3)
C3 C4 C5 N1 -2.5(4)
