#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210901.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_7210901
loop_
_publ_author_name
'Sengupta, Satirtha'
'Ganguly, Sumi'
'Goswami, Arijit'
'Sukul, Pradip K.'
'Mondal, Raju'
_publ_section_title
;
 Identification of a robust and reproducible noncluster-type SBU: effect
 of coexistent groups on network topologies, helicity, and properties
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              8353
_journal_paper_doi               10.1039/c3ce40904j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H19 N5 O6 Zn'
_chemical_formula_weight         466.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.353(6)
_cell_angle_beta                 111.398(5)
_cell_angle_gamma                99.654(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4798(12)
_cell_length_b                   10.1009(12)
_cell_length_c                   11.1659(14)
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.36
_cell_volume                     964.0(2)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14836
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.746581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0594 before correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4410
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0973P)²+0.6525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3263
_reflns_number_total             4410
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3ce40904j.txt
_cod_data_source_block           10sg003_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210901
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.41113(5) 0.00913(4) 0.28171(5) 0.03488(18) Uani 1 1 d .
O1 O 0.5238(3) -0.1280(3) 0.3597(3) 0.0435(7) Uani 1 1 d .
N1 N 0.2145(4) -0.0261(3) 0.3163(3) 0.0387(8) Uani 1 1 d .
C1 C 0.0835(5) 0.0146(5) 0.2582(4) 0.0430(10) Uani 1 1 d .
H1A H 0.0706 0.0728 0.1980 0.052 Uiso 1 1 calc R
N2 N 0.1843(4) -0.1067(4) 0.3966(4) 0.0424(8) Uani 1 1 d D
O2 O 0.3417(4) -0.3010(3) 0.2173(4) 0.0688(11) Uani 1 1 d .
C2 C -0.0308(5) -0.0406(5) 0.2990(4) 0.0447(10) Uani 1 1 d .
C3 C 0.0396(5) -0.1178(5) 0.3879(4) 0.0462(10) Uani 1 1 d .
H3A H -0.0066 -0.1688 0.4337 0.055 Uiso 1 1 calc R
O3 O 0.5856(3) -0.8217(3) 0.3902(3) 0.0431(7) Uani 1 1 d .
N3 N -0.3453(4) 0.0354(4) -0.0841(3) 0.0414(8) Uani 1 1 d .
O4 O 0.3794(4) -0.7718(3) 0.2520(3) 0.0544(8) Uani 1 1 d .
C4 C -0.3124(5) -0.0440(5) 0.0057(5) 0.0498(11) Uani 1 1 d .
H4A H -0.3289 -0.1386 -0.0134 0.060 Uiso 1 1 calc R
N4 N -0.3080(5) 0.1617(4) -0.0147(4) 0.0555(10) Uani 1 1 d D
O5 O 0.9498(4) -0.3452(4) 0.6047(4) 0.0774(13) Uani 1 1 d .
H5 H 0.9879 -0.3899 0.6489 0.116 Uiso 1 1 d .
C5 C -0.2501(5) 0.0335(6) 0.1317(5) 0.0498(11) Uani 1 1 d .
C6 C -0.2518(6) 0.1617(6) 0.1125(5) 0.0664(15) Uani 1 1 d .
H6A H -0.2186 0.2387 0.1781 0.080 Uiso 1 1 calc R
C7 C -0.1942(6) -0.0177(7) 0.2597(5) 0.0684(17) Uani 1 1 d .
H7A H -0.2645 -0.1029 0.2516 0.082 Uiso 1 1 calc R
H7B H -0.1973 0.0483 0.3283 0.082 Uiso 1 1 calc R
C8 C 0.5616(5) -0.3530(4) 0.3725(4) 0.0357(8) Uani 1 1 d .
C9 C 0.4990(5) -0.4921(4) 0.3331(4) 0.0367(9) Uani 1 1 d .
H9A H 0.3980 -0.5236 0.2709 0.044 Uiso 1 1 calc R
C10 C 0.5846(5) -0.5842(4) 0.3852(4) 0.0350(8) Uani 1 1 d .
C11 C 0.7371(5) -0.5369(4) 0.4781(4) 0.0433(10) Uani 1 1 d .
H11A H 0.7962 -0.5985 0.5130 0.052 Uiso 1 1 calc R
C12 C 0.7996(5) -0.3968(5) 0.5179(5) 0.0468(10) Uani 1 1 d .
C13 C 0.7128(5) -0.3054(4) 0.4662(4) 0.0406(9) Uani 1 1 d .
H13A H 0.7550 -0.2119 0.4936 0.049 Uiso 1 1 calc R
C14 C 0.4675(5) -0.2542(4) 0.3121(5) 0.0414(10) Uani 1 1 d .
C15 C 0.5127(5) -0.7336(4) 0.3397(4) 0.0357(8) Uani 1 1 d .
H444 H -0.309(7) 0.230(5) -0.057(6) 0.08(2) Uiso 1 1 d D
H222 H 0.265(5) -0.128(6) 0.457(4) 0.080(19) Uiso 1 1 d D
O1S O 0.9070(7) -0.4880(6) 1.2559(6) 0.123(2) Uiso 1 1 d .
N1S N 0.8665(13) -0.3855(10) 1.0818(10) 0.158(3) Uiso 1 1 d .
C3S C 0.9792(16) -0.4334(12) 1.1878(13) 0.161(4) Uiso 1 1 d .
H3SA H 1.0838 -0.4261 1.2035 0.193 Uiso 1 1 calc R
C2S C 0.9175(14) -0.3138(12) 0.9889(12) 0.157(4) Uiso 1 1 d .
H2SA H 1.0290 -0.2886 1.0232 0.236 Uiso 1 1 calc R
H2SB H 0.8766 -0.2332 0.9785 0.236 Uiso 1 1 calc R
H2SC H 0.8796 -0.3738 0.9055 0.236 Uiso 1 1 calc R
C1S C 0.6892(18) -0.4301(15) 1.0539(15) 0.191(6) Uiso 1 1 d .
H1SB H 0.6772 -0.4705 1.1246 0.286 Uiso 1 1 calc R
H1SC H 0.6377 -0.4957 0.9736 0.286 Uiso 1 1 calc R
H1SD H 0.6441 -0.3516 1.0466 0.286 Uiso 1 1 calc R
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'
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
O1 Zn1 N1 104.45(13) . .
O1 Zn1 N3 108.36(14) . 2
N1 Zn1 N3 106.76(14) . 2
O1 Zn1 O3 96.24(12) . 1_565
N1 Zn1 O3 119.08(14) . 1_565
N3 Zn1 O3 119.79(13) 2 1_565
O1 Zn1 O4 155.49(13) . 1_565
N1 Zn1 O4 89.66(13) . 1_565
N3 Zn1 O4 85.90(13) 2 1_565
O3 Zn1 O4 59.25(11) 1_565 1_565
O1 Zn1 C15 126.19(13) . 1_565
N1 Zn1 C15 105.64(14) . 1_565
N3 Zn1 C15 104.17(13) 2 1_565
O3 Zn1 C15 29.95(12) 1_565 1_565
O4 Zn1 C15 29.30(12) 1_565 1_565
C14 O1 Zn1 120.0(3) . .
C1 N1 N2 105.2(3) . .
C1 N1 Zn1 128.2(3) . .
N2 N1 Zn1 126.4(3) . .
N1 C1 C2 111.4(4) . .
N1 C1 H1A 124.3 . .
C2 C1 H1A 124.3 . .
C3 N2 N1 111.2(3) . .
C3 N2 H222 130(4) . .
N1 N2 H222 118(4) . .
C3 C2 C1 104.2(4) . .
C3 C2 C7 127.6(4) . .
C1 C2 C7 128.2(4) . .
N2 C3 C2 108.1(4) . .
N2 C3 H3A 126.0 . .
C2 C3 H3A 126.0 . .
C15 O3 Zn1 96.1(2) . 1_545
C4 N3 N4 104.5(4) . .
C4 N3 Zn1 130.8(3) . 2
N4 N3 Zn1 124.3(3) . 2
C15 O4 Zn1 84.8(2) . 1_545
N3 C4 C5 111.1(4) . .
N3 C4 H4A 124.5 . .
C5 C4 H4A 124.5 . .
C6 N4 N3 111.2(4) . .
C6 N4 H444 130(4) . .
N3 N4 H444 118(4) . .
C12 O5 H5 117.6 . .
C6 C5 C4 103.9(4) . .
C6 C5 C7 128.8(5) . .
C4 C5 C7 127.3(5) . .
N4 C6 C5 109.3(5) . .
N4 C6 H6A 125.4 . .
C5 C6 H6A 125.4 . .
C5 C7 C2 112.9(4) . .
C5 C7 H7A 109.0 . .
C2 C7 H7A 109.0 . .
C5 C7 H7B 109.0 . .
C2 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C9 C8 C13 119.8(3) . .
C9 C8 C14 119.8(4) . .
C13 C8 C14 120.4(4) . .
C10 C9 C8 120.7(4) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C9 C10 C11 119.7(3) . .
C9 C10 C15 119.0(4) . .
C11 C10 C15 121.4(3) . .
C12 C11 C10 119.5(4) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
O5 C12 C13 117.7(4) . .
O5 C12 C11 121.8(4) . .
C13 C12 C11 120.4(4) . .
C12 C13 C8 119.9(4) . .
C12 C13 H13A 120.0 . .
C8 C13 H13A 120.0 . .
O2 C14 O1 124.4(4) . .
O2 C14 C8 118.1(4) . .
O1 C14 C8 117.5(4) . .
O4 C15 O3 119.9(4) . .
O4 C15 C10 119.4(3) . .
O3 C15 C10 120.7(4) . .
O4 C15 Zn1 65.9(2) . 1_545
O3 C15 Zn1 53.96(19) . 1_545
C10 C15 Zn1 174.5(3) . 1_545
C3S N1S C2S 120.2(11) . .
C3S N1S C1S 118.9(11) . .
C2S N1S C1S 120.2(11) . .
O1S C3S N1S 108.0(11) . .
O1S C3S H3SA 126.0 . .
N1S C3S H3SA 126.0 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C1S H1SB 109.5 . .
N1S C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
N1S C1S H1SD 109.5 . .
H1SB C1S H1SD 109.5 . .
H1SC C1S H1SD 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.976(3) .
Zn1 N1 2.020(3) .
Zn1 N3 2.036(4) 2
Zn1 O3 2.063(3) 1_565
Zn1 O4 2.325(3) 1_565
Zn1 C15 2.537(4) 1_565
O1 C14 1.268(5) .
N1 C1 1.333(5) .
N1 N2 1.349(5) .
C1 C2 1.380(6) .
C1 H1A 0.9300 .
N2 C3 1.324(6) .
N2 H222 0.89(2) .
O2 C14 1.243(5) .
C2 C3 1.379(6) .
C2 C7 1.514(6) .
C3 H3A 0.9300 .
O3 C15 1.274(5) .
O3 Zn1 2.063(3) 1_545
N3 C4 1.333(5) .
N3 N4 1.335(5) .
N3 Zn1 2.036(4) 2
O4 C15 1.247(5) .
O4 Zn1 2.325(3) 1_545
C4 C5 1.392(7) .
C4 H4A 0.9300 .
N4 C6 1.322(7) .
N4 H444 0.88(2) .
O5 C12 1.367(5) .
O5 H5 0.7427 .
C5 C6 1.338(8) .
C5 C7 1.514(7) .
C6 H6A 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.383(5) .
C8 C13 1.394(6) .
C8 C14 1.502(5) .
C9 C10 1.375(5) .
C9 H9A 0.9300 .
C10 C11 1.400(6) .
C10 C15 1.494(5) .
C11 C12 1.392(6) .
C11 H11A 0.9300 .
C12 C13 1.374(6) .
C13 H13A 0.9300 .
C15 Zn1 2.537(4) 1_545
O1S C3S 1.303(12) .
N1S C3S 1.467(14) .
N1S C2S 1.499(13) .
N1S C1S 1.568(15) .
C3S H3SA 0.9300 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
C1S H1SD 0.9600 .
