#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:45:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180517 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/86/7218613.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_7218613
loop_
_publ_author_name
'Jana, Swapan Kumar'
'Seth, Saikat Kumar'
'Puschmann, Horst'
'Hossain, Maidul'
'DALAI, SUDIPTA'
_publ_section_title
;
 Synthesis, X-ray Structure of a New Zinc(II) Coordination Polymer :
 Interaction With DNA, Double Stranded RNA and Elucidation of the
 Molecular Aspects of the Binding to Bovine Serum Albumin.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA06588C
_journal_year                    2014
_chemical_formula_moiety         'C11 H13 N4 O4 Zn, Cl O4'
_chemical_formula_sum            'C11 H13 Cl N4 O8 Zn'
_chemical_formula_weight         430.07
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_date             2012-09-05
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled 2012.08.15 svn.r2450, GUI svn.r3563)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.595(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6048(6)
_cell_length_b                   6.5235(3)
_cell_length_c                   19.0029(12)
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.1322
_cell_measurement_theta_min      2.9886
_cell_volume                     1578.74(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -89.00  -63.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366 -179.0000  -60.0000 26

  2 omega  -94.00  -32.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366  179.0000  120.0000 62

  3 omega  -87.00  -35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366 -179.0000  -30.0000 52

  4 omega   24.00   58.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5616 -100.0000  -60.0000 34

  5 omega   29.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5616   19.0000  -30.0000 62

  6 omega  -88.00   12.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366  -77.0000   30.0000 100

  7 omega  -39.00  -14.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366   57.0000  -30.0000 25

  8 omega  -88.00  -85.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366  -77.0000 -180.0000 3
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0271888000
_diffrn_orient_matrix_UB_12      0.0753661000
_diffrn_orient_matrix_UB_13      -0.0266382000
_diffrn_orient_matrix_UB_21      -0.0337663000
_diffrn_orient_matrix_UB_22      -0.0768203000
_diffrn_orient_matrix_UB_23      -0.0221498000
_diffrn_orient_matrix_UB_31      -0.0349804000
_diffrn_orient_matrix_UB_32      0.0155786000
_diffrn_orient_matrix_UB_33      0.0197314000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9906
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.20
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_recrystallization_method 'recrystallised from water'
_exptl_crystal_size_max          0.4207
_exptl_crystal_size_mid          0.2537
_exptl_crystal_size_min          0.1934
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+1.3195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                2709
_reflns_number_total             3080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06588c2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1578.73(14)
_cod_database_code               7218613
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C11 H10 N O'
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_res_file_md5              bf06eadec392d8bcef26fcb903049ecb
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Zn Zn 0.77748(2) 0.27131(4) 0.150051(16) 0.01366(10) Uani 1 1 d .
Cl1S Cl 0.66698(4) 0.69283(10) -0.16118(3) 0.01947(15) Uani 1 1 d .
N21 N 0.63620(14) 0.2308(3) 0.06732(11) 0.0134(4) Uani 1 1 d .
N11 N 0.91618(14) 0.3980(3) 0.15764(11) 0.0156(4) Uani 1 1 d .
C25 C 0.62736(18) 0.2166(4) -0.00764(14) 0.0149(5) Uani 1 1 d .
N13 N 1.07899(15) 0.4665(4) 0.17030(12) 0.0234(5) Uani 1 1 d .
H13 H 1.1475 0.4524 0.1839 0.028 Uiso 1 1 calc R
O11 O 0.73943(12) 0.6257(3) 0.07963(10) 0.0188(4) Uani 1 1 d .
C12 C 1.01406(19) 0.3327(4) 0.18606(15) 0.0206(6) Uani 1 1 d .
H12 H 1.0357 0.2091 0.2137 0.025 Uiso 1 1 calc R
C22 C 0.53947(18) 0.2568(3) 0.06592(15) 0.0156(5) Uani 1 1 d .
H22 H 0.5208 0.2727 0.1093 0.019 Uiso 1 1 calc R
O2 O 0.75611(12) -0.0710(3) 0.27059(9) 0.0168(4) Uani 1 1 d .
O21 O 0.80761(13) 0.1748(3) 0.02142(10) 0.0228(4) Uani 1 1 d .
N23 N 0.47044(15) 0.2579(3) -0.00533(12) 0.0160(5) Uani 1 1 d .
H23 H 0.4020 0.2723 -0.0187 0.019 Uiso 1 1 calc R
C24 C 0.52436(18) 0.2332(4) -0.05332(14) 0.0162(5) Uani 1 1 d .
C27 C 0.72067(19) 0.1892(4) -0.02703(15) 0.0189(5) Uani 1 1 d .
H27 H 0.7139 0.1822 -0.0785 0.023 Uiso 1 1 calc R
C1 C 0.81777(17) -0.1143(4) 0.23687(14) 0.0156(5) Uani 1 1 d .
H1 H 0.8534 -0.2420 0.2483 0.019 Uiso 1 1 calc R
C26 C 0.4730(2) 0.2306(4) -0.13669(15) 0.0227(6) Uani 1 1 d .
H26A H 0.4969 0.3489 -0.1581 0.034 Uiso 1 1 calc R
H26B H 0.3967 0.2373 -0.1501 0.034 Uiso 1 1 calc R
H26C H 0.4918 0.1039 -0.1567 0.034 Uiso 1 1 calc R
O1 O 0.83622(12) -0.0025(3) 0.18927(9) 0.0177(4) Uani 1 1 d .
O1S O 0.68342(17) 0.6922(4) -0.08308(12) 0.0533(7) Uani 1 1 d .
C15 C 0.92025(18) 0.5805(4) 0.12172(14) 0.0160(5) Uani 1 1 d .
O4S O 0.73086(16) 0.8432(4) -0.17833(14) 0.0486(7) Uani 1 1 d .
O2S O 0.69537(17) 0.4971(4) -0.18264(16) 0.0555(7) Uani 1 1 d .
C14 C 1.02278(19) 0.6260(4) 0.13032(15) 0.0212(6) Uani 1 1 d .
C16 C 1.0696(2) 0.8049(5) 0.10535(18) 0.0348(7) Uani 1 1 d .
H16A H 1.1270 0.8608 0.1482 0.052 Uiso 1 1 calc R
H16B H 1.0157 0.9104 0.0850 0.052 Uiso 1 1 calc R
H16C H 1.0968 0.7615 0.0663 0.052 Uiso 1 1 calc R
O3S O 0.55772(15) 0.7285(4) -0.20289(12) 0.0395(6) Uani 1 1 d .
C17 C 0.82489(19) 0.6893(4) 0.08125(14) 0.0172(5) Uani 1 1 d .
H17 H 0.8284 0.8122 0.0554 0.021 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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.0967 -0.0000 -1.0000 0.4999 -0.0887 0.0657 -0.0057
0 1 0 0.0967 0.0000 1.0000 -0.4999 0.0887 -0.0657 0.0057
0 0 0 0.1074 -0.0000 0.0000 -0.5000 0.0133 0.0111 -0.0099
0 0 0 0.1074 0.0000 -0.0000 0.5000 -0.0133 -0.0111 0.0099
1 0 -1 0.1572 1.0000 -0.0000 -1.0000 -0.0005 -0.0116 -0.0547
-1 0 1 0.1572 -1.0000 0.0000 1.0000 0.0005 0.0116 0.0547
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
N11 Zn N21 135.75(8) . .
O2 Zn N21 104.19(7) 2_655 .
O2 Zn N11 101.00(7) 2_655 .
O1 Zn N21 108.63(7) . .
O1 Zn N11 95.65(7) . .
O1 Zn O2 110.24(7) . 2_655
O1S Cl1S O4S 110.91(16) . .
O1S Cl1S O2S 109.60(17) . .
O1S Cl1S O3S 109.21(13) . .
O4S Cl1S O2S 107.53(15) . .
O4S Cl1S O3S 111.04(13) . .
O2S Cl1S O3S 108.50(14) . .
C25 N21 Zn 121.34(15) . .
C22 N21 Zn 131.79(17) . .
C22 N21 C25 105.2(2) . .
C12 N11 Zn 132.90(18) . .
C12 N11 C15 105.7(2) . .
C15 N11 Zn 121.06(15) . .
N21 C25 C27 120.0(2) . .
C24 C25 N21 110.2(2) . .
C24 C25 C27 129.8(2) . .
C12 N13 H13 125.2 . .
C12 N13 C14 109.7(2) . .
C14 N13 H13 125.2 . .
N11 C12 N13 110.2(2) . .
N11 C12 H12 124.9 . .
N13 C12 H12 124.9 . .
N21 C22 H22 124.5 . .
N21 C22 N23 111.0(2) . .
N23 C22 H22 124.5 . .
C1 O2 Zn 129.72(16) . 2_645
C22 N23 H23 125.6 . .
C22 N23 C24 108.75(19) . .
C24 N23 H23 125.6 . .
C25 C24 C26 131.8(2) . .
N23 C24 C25 104.8(2) . .
N23 C24 C26 123.4(2) . .
C25 C27 H27 119.3 . .
O21 C27 C25 121.3(2) . .
O21 C27 H27 119.3 . .
O2 C1 H1 117.4 . .
O2 C1 O1 125.3(2) . .
O1 C1 H1 117.4 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C1 O1 Zn 129.47(16) . .
N11 C15 C17 120.2(2) . .
C14 C15 N11 110.0(2) . .
C14 C15 C17 129.8(2) . .
N13 C14 C15 104.4(2) . .
N13 C14 C16 124.2(2) . .
C15 C14 C16 131.4(3) . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O11 C17 C15 121.0(2) . .
O11 C17 H17 119.5 . .
C15 C17 H17 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N21 2.0273(19) .
Zn N11 2.0181(19) .
Zn O2 2.0063(17) 2_655
Zn O1 1.9914(17) .
Cl1S O1S 1.421(2) .
Cl1S O4S 1.422(2) .
Cl1S O2S 1.434(2) .
Cl1S O3S 1.4364(19) .
N21 C25 1.390(3) .
N21 C22 1.318(3) .
N11 C12 1.319(3) .
N11 C15 1.383(3) .
C25 C24 1.369(3) .
C25 C27 1.452(3) .
N13 H13 0.8800 .
N13 C12 1.349(3) .
N13 C14 1.355(3) .
O11 C17 1.225(3) .
C12 H12 0.9500 .
C22 H22 0.9500 .
C22 N23 1.349(3) .
O2 Zn 2.0064(17) 2_645
O2 C1 1.254(3) .
O21 C27 1.220(3) .
N23 H23 0.8800 .
N23 C24 1.366(3) .
C24 C26 1.490(4) .
C27 H27 0.9500 .
C1 H1 0.9500 .
C1 O1 1.254(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C15 C14 1.379(3) .
C15 C17 1.441(3) .
C14 C16 1.485(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17 0.9500 .
