#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/49/4324919.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_4324919
loop_
_publ_author_name
'Rajneesh Kumar Prajapati'
'Sandeep Verma'
_publ_section_title
;
 Adenine Coordination around a Cu6I6 Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3180
_journal_page_last               3182
_journal_paper_doi               10.1021/ic200188a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C8 H9 N6 S, Cl O4'
_chemical_formula_sum            'C8 H9 Cl N6 O4 S'
_chemical_formula_weight         320.72
_chemical_name_common            9-(2-thiocyanatoethyl)adenine_protonated
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.813(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8797(15)
_cell_length_b                   9.2294(16)
_cell_length_c                   15.799(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.37
_cell_volume                     1251.8(4)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6674
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.9115
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0577
_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)+(0.0962P)²+2.5357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                2032
_reflns_number_total             2446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200188a_si_002_1.cif
_cod_data_source_block           Complex-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4324919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.92306(10) 0.67645(9) 0.66564(5) 0.0189(3) Uani 1 1 d .
N9 N 0.8797(3) 0.6196(3) 0.85533(17) 0.0152(6) Uani 1 1 d .
C4 C 1.0228(4) 0.6120(4) 0.9130(2) 0.0149(7) Uani 1 1 d .
N3 N 1.1211(3) 0.4964(3) 0.92599(17) 0.0164(6) Uani 1 1 d .
C2 C 1.2517(4) 0.5233(4) 0.9834(2) 0.0163(7) Uani 1 1 d .
H2 H 1.3260 0.4500 0.9956 0.020 Uiso 1 1 calc R
C8 C 0.8232(4) 0.7551(4) 0.8653(2) 0.0164(7) Uani 1 1 d .
H8 H 0.7265 0.7879 0.8330 0.020 Uiso 1 1 calc R
N1 N 1.2877(3) 0.6521(3) 1.02708(18) 0.0174(6) Uani 1 1 d .
H1 H 1.3770 0.6597 1.0641 0.021 Uiso 1 1 calc R
C9 C 0.8121(4) 0.5132(4) 0.7870(2) 0.0172(7) Uani 1 1 d .
H9A H 0.7055 0.5403 0.7589 0.021 Uiso 1 1 calc R
H9B H 0.8106 0.4187 0.8135 0.021 Uiso 1 1 calc R
C10 C 0.9043(4) 0.5047(4) 0.7188(2) 0.0170(7) Uani 1 1 d .
H10A H 0.8544 0.4352 0.6744 0.020 Uiso 1 1 calc R
H10B H 1.0077 0.4684 0.7464 0.020 Uiso 1 1 calc R
N7 N 0.9188(3) 0.8343(3) 0.92487(18) 0.0172(6) Uani 1 1 d .
C6 C 1.1905(4) 0.7686(4) 1.0154(2) 0.0163(7) Uani 1 1 d .
C5 C 1.0457(4) 0.7447(4) 0.9545(2) 0.0150(7) Uani 1 1 d .
C11 C 0.7324(4) 0.7042(4) 0.6150(2) 0.0222(8) Uani 1 1 d .
N6 N 1.2359(3) 0.8894(3) 1.05884(19) 0.0210(7) Uani 1 1 d .
H6A H 1.3268 0.8946 1.0945 0.025 Uiso 1 1 calc R
H6B H 1.1745 0.9630 1.0515 0.025 Uiso 1 1 calc R
N10 N 0.6036(4) 0.7241(4) 0.5811(2) 0.0301(8) Uani 1 1 d .
Cl1 Cl 1.38183(10) 0.87207(10) 1.29507(5) 0.0232(3) Uani 1 1 d .
O3 O 1.4545(3) 0.8011(3) 1.23481(18) 0.0326(7) Uani 1 1 d .
O4 O 1.4946(3) 0.9347(4) 1.36562(18) 0.0377(8) Uani 1 1 d .
O1 O 1.2807(6) 0.7807(5) 1.3244(3) 0.0772(15) Uani 1 1 d .
O2 O 1.2857(5) 0.9892(4) 1.2498(2) 0.0613(11) 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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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
C11 S1 C10 98.68(17)
C4 N9 C8 106.0(3)
C4 N9 C9 126.4(3)
C8 N9 C9 126.9(3)
N3 C4 N9 126.4(3)
N3 C4 C5 127.9(3)
N9 C4 C5 105.7(3)
C2 N3 C4 112.3(3)
N3 C2 N1 124.6(3)
N7 C8 N9 113.6(3)
C6 N1 C2 124.0(3)
N9 C9 C10 111.4(3)
C9 C10 S1 114.4(2)
C8 N7 C5 103.4(3)
N6 C6 N1 120.0(3)
N6 C6 C5 126.2(3)
N1 C6 C5 113.8(3)
C4 C5 N7 111.3(3)
C4 C5 C6 117.4(3)
N7 C5 C6 131.3(3)
N10 C11 S1 179.5(4)
O1 Cl1 O4 111.8(2)
O1 Cl1 O3 112.4(2)
O4 Cl1 O3 111.11(17)
O1 Cl1 O2 105.5(3)
O4 Cl1 O2 107.0(2)
O3 Cl1 O2 108.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C11 1.697(4)
S1 C10 1.822(3)
N9 C4 1.363(4)
N9 C8 1.371(4)
N9 C9 1.470(4)
C4 N3 1.360(4)
C4 C5 1.379(5)
N3 C2 1.301(4)
C2 N1 1.371(4)
C8 N7 1.316(4)
N1 C6 1.362(4)
C9 C10 1.512(5)
N7 C5 1.380(4)
C6 N6 1.316(5)
C6 C5 1.413(5)
C11 N10 1.147(5)
Cl1 O1 1.394(4)
Cl1 O4 1.417(3)
Cl1 O3 1.437(3)
Cl1 O2 1.448(4)
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
C8 N9 C4 N3 179.5(3)
C9 N9 C4 N3 -9.4(5)
C8 N9 C4 C5 -0.4(3)
C9 N9 C4 C5 170.6(3)
N9 C4 N3 C2 177.8(3)
C5 C4 N3 C2 -2.2(5)
C4 N3 C2 N1 0.7(5)
C4 N9 C8 N7 -0.1(4)
C9 N9 C8 N7 -171.1(3)
N3 C2 N1 C6 -0.3(5)
C4 N9 C9 C10 -64.4(4)
C8 N9 C9 C10 104.9(4)
N9 C9 C10 S1 -57.0(3)
C11 S1 C10 C9 -64.2(3)
N9 C8 N7 C5 0.6(4)
C2 N1 C6 N6 -178.5(3)
C2 N1 C6 C5 1.1(5)
N3 C4 C5 N7 -179.1(3)
N9 C4 C5 N7 0.9(4)
N3 C4 C5 C6 3.1(5)
N9 C4 C5 C6 -176.9(3)
C8 N7 C5 C4 -0.9(4)
C8 N7 C5 C6 176.4(3)
N6 C6 C5 C4 177.3(3)
N1 C6 C5 C4 -2.3(4)
N6 C6 C5 N7 0.1(6)
N1 C6 C5 N7 -179.5(3)
C10 S1 C11 N10 131(42)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661160
