#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210903.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_7210903
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            'C17 H18 N4 O5 Zn'
_chemical_formula_weight         423.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.980(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4157(5)
_cell_length_b                   16.7161(10)
_cell_length_c                   13.1197(7)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.43
_cell_volume                     1845.38(18)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35041
_diffrn_reflns_theta_full        32.94
_diffrn_reflns_theta_max         32.94
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.831342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0678 before correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0774P)²+0.1255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4576
_reflns_number_total             6810
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3ce40904j.txt
_cod_data_source_block           10ag050_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7210903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags
Zn1 Zn 0.10398(3) 0.117121(13) 0.747798(16) 0.03794(9) Uani 1 1 d .
O1 O 0.0324(2) 0.10860(9) 0.88775(11) 0.0488(4) Uani 1 1 d .
C8 C 0.0695(2) 0.11766(11) 1.06535(15) 0.0387(4) Uani 1 1 d .
N1 N 0.2194(2) 0.01773(10) 0.70401(12) 0.0419(4) Uani 1 1 d .
C10 C -0.0812(2) 0.21147(11) 1.16334(15) 0.0408(4) Uani 1 1 d .
C2 C 0.3344(2) -0.08475(13) 0.62375(15) 0.0423(4) Uani 1 1 d .
O2 O 0.2111(2) 0.02804(10) 0.95984(11) 0.0569(4) Uani 1 1 d .
C9 C -0.0453(2) 0.17717(11) 1.07033(15) 0.0394(4) Uani 1 1 d .
H9A H -0.0981 0.1940 1.0113 0.047 Uiso 1 1 calc R
C11 C -0.0019(3) 0.18495(13) 1.25136(15) 0.0447(4) Uani 1 1 d .
H11A H -0.0266 0.2078 1.3137 0.054 Uiso 1 1 calc R
C15 C 0.1090(2) 0.08079(12) 0.96445(14) 0.0404(4) Uani 1 1 d .
N2 N 0.2887(2) -0.03087(10) 0.77243(13) 0.0449(4) Uani 1 1 d .
C13 C 0.1472(3) 0.09287(14) 1.15412(15) 0.0447(4) Uani 1 1 d .
H13A H 0.2246 0.0533 1.1505 0.054 Uiso 1 1 calc R
C1 C 0.2476(3) -0.01499(14) 0.61353(15) 0.0483(5) Uani 1 1 d .
H1A H 0.2133 0.0064 0.5515 0.058 Uiso 1 1 calc R
C12 C 0.1116(3) 0.12594(14) 1.24843(15) 0.0466(5) Uani 1 1 d .
C3 C 0.3584(3) -0.09230(13) 0.72672(16) 0.0465(5) Uani 1 1 d .
H3A H 0.4140 -0.1334 0.7592 0.056 Uiso 1 1 calc R
C7 C 0.3892(3) -0.14196(18) 0.54310(18) 0.0601(7) Uani 1 1 d .
H7A H 0.5017 -0.1336 0.5322 0.072 Uiso 1 1 calc R
H7B H 0.3755 -0.1963 0.5674 0.072 Uiso 1 1 calc R
C14 C 0.1929(4) 0.09698(19) 1.3448(2) 0.0697(8) Uani 1 1 d .
H14A H 0.1541 0.1266 1.4019 0.105 Uiso 1 1 calc R
H14B H 0.3055 0.1047 1.3397 0.105 Uiso 1 1 calc R
H14C H 0.1709 0.0411 1.3541 0.105 Uiso 1 1 calc R
O1S O -0.3639(3) 0.07687(17) 0.90819(15) 0.0882(7) Uani 1 1 d .
C1S C -0.4521(5) 0.1321(2) 0.9632(3) 0.0927(11) Uani 1 1 d .
H1SC H -0.4240 0.1282 1.0342 0.139 Uiso 1 1 calc R
H1SB H -0.5634 0.1209 0.9539 0.139 Uiso 1 1 calc R
H1SA H -0.4299 0.1851 0.9392 0.139 Uiso 1 1 calc R
H222 H 0.279(3) -0.0224(15) 0.8386(19) 0.057(7) Uiso 1 1 d .
H1S H -0.285(4) 0.039(2) 0.950(3) 0.112(13) Uiso 1 1 d .
C16 C -0.2064(3) 0.27473(12) 1.16935(17) 0.0454(4) Uani 1 1 d .
O3 O -0.2627(2) 0.30646(11) 1.09224(14) 0.0627(4) Uani 1 1 d .
O4 O -0.2477(2) 0.29451(10) 1.25893(13) 0.0590(4) Uani 1 1 d .
C5 C 0.3012(3) -0.13261(13) 0.44318(16) 0.0458(5) Uani 1 1 d .
C4 C 0.1411(3) -0.14267(15) 0.42208(15) 0.0474(5) Uani 1 1 d .
H4A H 0.0664 -0.1568 0.4703 0.057 Uiso 1 1 calc R
C6 C 0.3652(3) -0.11328(13) 0.35010(19) 0.0499(5) Uani 1 1 d .
H6A H 0.4716 -0.1029 0.3376 0.060 Uiso 1 1 calc R
N3 N 0.1071(2) -0.12955(11) 0.32347(13) 0.0441(4) Uani 1 1 d .
N4 N 0.2456(2) -0.11222(11) 0.28073(15) 0.0464(4) Uani 1 1 d .
H444 H 0.262(3) -0.1069(14) 0.212(2) 0.056(8) Uiso 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'
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
O4 Zn1 O1 101.19(7) 4_665 . y
O4 Zn1 N3 121.39(8) 4_665 3_556 y
O1 Zn1 N3 99.29(7) . 3_556 y
O4 Zn1 N1 109.71(8) 4_665 . y
O1 Zn1 N1 111.54(7) . . y
N3 Zn1 N1 112.36(7) 3_556 . y
C15 O1 Zn1 127.64(14) . . ?
C13 C8 C9 119.47(18) . . ?
C13 C8 C15 120.53(18) . . ?
C9 C8 C15 119.99(18) . . ?
C1 N1 N2 105.44(16) . . ?
C1 N1 Zn1 133.43(14) . . ?
N2 N1 Zn1 121.13(12) . . ?
C9 C10 C11 119.24(18) . . ?
C9 C10 C16 120.20(18) . . ?
C11 C10 C16 120.54(18) . . ?
C3 C2 C1 104.05(18) . . ?
C3 C2 C7 126.4(2) . . ?
C1 C2 C7 129.52(19) . . ?
C10 C9 C8 119.99(18) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C12 C11 C10 121.84(18) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
O2 C15 O1 124.47(18) . . ?
O2 C15 C8 120.10(17) . . ?
O1 C15 C8 115.43(18) . . ?
C3 N2 N1 110.92(17) . . ?
C3 N2 H222 128.1(16) . . ?
N1 N2 H222 120.8(16) . . ?
C8 C13 C12 121.4(2) . . ?
C8 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
N1 C1 C2 111.23(18) . . ?
N1 C1 H1A 124.4 . . ?
C2 C1 H1A 124.4 . . ?
C11 C12 C13 118.02(18) . . ?
C11 C12 C14 120.87(19) . . ?
C13 C12 C14 121.1(2) . . ?
N2 C3 C2 108.35(19) . . ?
N2 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
C5 C7 C2 113.26(18) . . ?
C5 C7 H7A 108.9 . . ?
C2 C7 H7A 108.9 . . ?
C5 C7 H7B 108.9 . . ?
C2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1S O1S H1S 118(2) . . ?
O1S C1S H1SC 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SC C1S H1SB 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
H1SC C1S H1SA 109.5 . . ?
H1SB C1S H1SA 109.5 . . ?
O3 C16 O4 122.6(2) . . ?
O3 C16 C10 121.55(19) . . ?
O4 C16 C10 115.79(19) . . ?
C16 O4 Zn1 108.27(14) . 4_566 ?
C6 C5 C4 104.17(19) . . ?
C6 C5 C7 127.0(2) . . ?
C4 C5 C7 128.8(2) . . ?
N3 C4 C5 111.5(2) . . ?
N3 C4 H4A 124.3 . . ?
C5 C4 H4A 124.3 . . ?
N4 C6 C5 107.6(2) . . ?
N4 C6 H6A 126.2 . . ?
C5 C6 H6A 126.2 . . ?
N4 N3 C4 105.52(18) . . ?
N4 N3 Zn1 123.73(14) . 3_556 ?
C4 N3 Zn1 129.90(16) . 3_556 ?
N3 N4 C6 111.21(19) . . ?
N3 N4 H444 125.3(18) . . ?
C6 N4 H444 123.0(18) . . ?
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 O4 1.9380(16) 4_665 y
Zn1 O1 1.9475(15) . y
Zn1 N3 2.0037(18) 3_556 y
Zn1 N1 2.0130(17) . y
O1 C15 1.274(2) . ?
C8 C13 1.389(3) . ?
C8 C9 1.389(3) . ?
C8 C15 1.503(3) . ?
N1 C1 1.332(2) . ?
N1 N2 1.337(2) . ?
C10 C9 1.386(3) . ?
C10 C11 1.396(3) . ?
C10 C16 1.496(3) . ?
C2 C3 1.368(3) . ?
C2 C1 1.381(3) . ?
C2 C7 1.505(3) . ?
O2 C15 1.233(2) . ?
C9 H9A 0.9300 . ?
C11 C12 1.374(3) . ?
C11 H11A 0.9300 . ?
N2 C3 1.330(3) . ?
N2 H222 0.88(3) . ?
C13 C12 1.392(3) . ?
C13 H13A 0.9300 . ?
C1 H1A 0.9300 . ?
C12 C14 1.507(3) . ?
C3 H3A 0.9300 . ?
C7 C5 1.503(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O1S C1S 1.393(4) . ?
O1S H1S 1.06(4) . ?
C1S H1SC 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SA 0.9600 . ?
C16 O3 1.230(3) . ?
C16 O4 1.275(3) . ?
O4 Zn1 1.9380(16) 4_566 ?
C5 C6 1.381(3) . ?
C5 C4 1.381(3) . ?
C4 N3 1.338(3) . ?
C4 H4A 0.9300 . ?
C6 N4 1.346(3) . ?
C6 H6A 0.9300 . ?
N3 N4 1.334(3) . ?
N3 Zn1 2.0037(18) 3_556 ?
N4 H444 0.92(3) . ?
