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.
Jana, Swapan Kumar; Seth, Saikat Kumar; Puschmann, Horst; Hossain, Maidul; DALAI, SUDIPTA; RSC Adv.  (2014) –; doi:10.1039/C4RA06588C

data_7218613
_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       '\w 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/[\s^2^(Fo^2^)+(0.0246P)^2^+1.3195P] where P=(Fo^2^+2Fc^2^)/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
_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