#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511972.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_4511972
loop_
_publ_author_name
'Mohapatra, Balaram'
'Venkatesh, V.'
'Verma, Sandeep'
_publ_section_title
;
 Crystal Engineering with 2-Aminopurine Containing a Carboxylic Acid
 Pendant
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5042
_journal_paper_doi               10.1021/cg501142v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C16 H24 Cd2 N12 O14'
_chemical_formula_weight         833.29
_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                106.417(5)
_cell_angle_beta                 90.094(5)
_cell_angle_gamma                90.033(5)
_cell_formula_units_Z            2
_cell_length_a                   9.772(5)
_cell_length_b                   11.071(5)
_cell_length_c                   12.865(5)
_cell_measurement_reflns_used    5524
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.1
_cell_volume                     1335.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0354
_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       -16
_diffrn_reflns_number            10374
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.468
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0468
_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)+(0.0735P)²+4.9022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                4783
_reflns_number_total             5524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501142v_si_002.cif
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511966--4511973.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511972
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
Cd1 Cd 0.66534(4) 0.38728(4) 0.63270(3) 0.03099(13) Uani 1 1 d .
Cd2 Cd 0.16515(4) 0.11272(4) 0.86716(3) 0.03134(13) Uani 1 1 d .
O1B O 0.4968(4) 0.2081(4) 0.5773(3) 0.0419(9) Uani 1 1 d .
O2A O 0.9970(4) 0.2913(4) 0.9233(3) 0.0417(9) Uani 1 1 d .
N9B N 0.2225(4) 0.0820(4) 0.5202(3) 0.0299(9) Uani 1 1 d .
N2A N 0.3228(5) 0.2738(5) 1.1053(4) 0.0426(11) Uani 1 1 d .
H2AA H 0.3530 0.2936 1.1708 0.051 Uiso 1 1 calc R
H2AB H 0.2427 0.2411 1.0907 0.051 Uiso 1 1 calc R
N2B N 0.8231(5) 0.2259(5) 0.3941(4) 0.0407(11) Uani 1 1 d .
H2BA H 0.7425 0.2574 0.4080 0.049 Uiso 1 1 calc R
H2BB H 0.8540 0.2068 0.3289 0.049 Uiso 1 1 calc R
N9A N 0.7229(4) 0.4185(4) 0.9797(3) 0.0301(9) Uani 1 1 d .
O2B O 0.5469(4) 0.3250(4) 0.4693(3) 0.0422(9) Uani 1 1 d .
O1A O 1.0465(4) 0.1747(4) 1.0304(4) 0.0430(9) Uani 1 1 d .
N1A N 0.3491(4) 0.2626(4) 0.9231(4) 0.0305(9) Uani 1 1 d .
N1B N 0.8488(4) 0.2377(4) 0.5764(4) 0.0296(9) Uani 1 1 d .
N3A N 0.5253(4) 0.3454(4) 1.0557(3) 0.0304(9) Uani 1 1 d .
N7B N 0.1546(4) 0.1212(4) 0.6927(3) 0.0300(9) Uani 1 1 d .
N3B N 1.0258(4) 0.1547(4) 0.4441(3) 0.0300(9) Uani 1 1 d .
N7A N 0.6543(4) 0.3786(4) 0.8072(3) 0.0299(9) Uani 1 1 d .
O1N O 0.7862(5) 0.5239(5) 0.5609(4) 0.0595(13) Uani 1 1 d .
C2A C 0.4012(5) 0.2939(5) 1.0255(4) 0.0302(10) Uani 1 1 d .
C2B C 0.9009(5) 0.2065(5) 0.4745(4) 0.0282(10) Uani 1 1 d .
C4B C 0.0954(5) 0.1334(4) 0.5249(4) 0.0268(9) Uani 1 1 d .
C4A C 0.5955(5) 0.3669(5) 0.9751(4) 0.0277(10) Uani 1 1 d .
O1 O 0.5088(6) 0.5540(6) 0.6844(4) 0.0687(16) Uani 1 1 d .
H1A H 0.4825 0.5620 0.7490 0.103 Uiso 1 1 d R
H1B H 0.4402 0.5386 0.6420 0.103 Uiso 1 1 d R
O2 O 0.0080(6) -0.0544(6) 0.8152(4) 0.0713(17) Uani 1 1 d .
H2A H -0.0185 -0.0625 0.7506 0.107 Uiso 1 1 d R
H2B H -0.0605 -0.0391 0.8575 0.107 Uiso 1 1 d R
C5A C 0.5516(5) 0.3421(5) 0.8677(4) 0.0272(9) Uani 1 1 d .
C5B C 1.0521(5) 0.1579(5) 0.6329(4) 0.0272(10) Uani 1 1 d .
C9B C 0.3141(5) 0.0515(5) 0.4263(4) 0.0324(11) Uani 1 1 d .
H9BA H 0.2628 0.0064 0.3624 0.039 Uiso 1 1 calc R
H9BB H 0.3859 -0.0038 0.4377 0.039 Uiso 1 1 calc R
C6B C 0.9268(5) 0.2123(5) 0.6563(4) 0.0312(10) Uani 1 1 d .
H6B H 0.8940 0.2324 0.7269 0.037 Uiso 1 1 calc R
C9A C 0.8140(5) 0.4489(5) 1.0734(4) 0.0335(11) Uani 1 1 d .
H9AA H 0.7628 0.4941 1.1370 0.040 Uiso 1 1 calc R
H9AB H 0.8860 0.5041 1.0621 0.040 Uiso 1 1 calc R
C10A C 0.8783(5) 0.3329(5) 1.0942(4) 0.0331(11) Uani 1 1 d .
H10A H 0.9248 0.3582 1.1637 0.040 Uiso 1 1 calc R
H10B H 0.8058 0.2751 1.0994 0.040 Uiso 1 1 calc R
C10B C 0.3787(5) 0.1675(5) 0.4059(4) 0.0341(11) Uani 1 1 d .
H10C H 0.4249 0.1423 0.3364 0.041 Uiso 1 1 calc R
H10D H 0.3063 0.2254 0.4006 0.041 Uiso 1 1 calc R
C6A C 0.4254(5) 0.2860(5) 0.8441(4) 0.0300(10) Uani 1 1 d .
H6A H 0.3928 0.2640 0.7733 0.036 Uiso 1 1 calc R
C8B C 0.2525(5) 0.0768(5) 0.6224(4) 0.0302(10) Uani 1 1 d .
H8B H 0.3343 0.0448 0.6406 0.036 Uiso 1 1 calc R
C8A C 0.7524(5) 0.4230(5) 0.8774(4) 0.0313(10) Uani 1 1 d .
H8A H 0.8342 0.4546 0.8590 0.038 Uiso 1 1 calc R
O3W O 0.2813(8) 0.9375(8) 0.1457(6) 0.115(3) Uani 1 1 d G
H3WA H 0.2430 0.9388 0.0866 0.173 Uiso 1 1 d G
H3WB H 0.3500 0.9866 0.1574 0.173 Uiso 1 1 d G
O4W O 0.7795(9) 0.5634(8) 0.3541(6) 0.114(3) Uani 1 1 d G
H4WA H 0.7393 0.5140 0.3841 0.171 Uiso 1 1 d G
H4WB H 0.8567 0.5326 0.3301 0.171 Uiso 1 1 d G
N1N N 0.8806(11) 0.5546(9) 0.6273(7) 0.087(3) Uani 1 1 d U
C11A C 0.9789(5) 0.2636(5) 1.0095(4) 0.0319(11) Uani 1 1 d .
C11B C 0.4794(5) 0.2365(5) 0.4902(4) 0.0309(10) Uani 1 1 d .
O2N O 0.9004(8) 0.5188(6) 0.7082(5) 0.087(2) Uani 1 1 d .
O4N O 0.2845(5) -0.0244(5) 0.9382(5) 0.0612(13) Uani 1 1 d D
O5N O 0.4024(10) -0.0185(7) 0.7916(5) 0.099(3) Uani 1 1 d .
O3N O 0.958(4) 0.619(3) 0.615(3) 0.427(19) Uani 1 1 d U
O6N O 0.452(2) -0.126(2) 0.874(2) 0.223(9) Uani 1 1 d D
N2N N 0.380(3) -0.052(3) 0.872(3) 0.223(11) Uani 1 1 d DU
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'
Cd Cd -0.8075 1.2024 '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
N7A Cd1 O1N 129.40(17) . .
N7A Cd1 O2B 141.51(15) . .
O1N Cd1 O2B 87.30(16) . .
N7A Cd1 O1 86.41(17) . .
O1N Cd1 O1 84.0(2) . .
O2B Cd1 O1 86.62(18) . .
N7A Cd1 N1B 96.65(15) . .
O1N Cd1 N1B 88.31(18) . .
O2B Cd1 N1B 95.45(15) . .
O1 Cd1 N1B 171.97(19) . .
N7A Cd1 O1B 89.84(14) . .
O1N Cd1 O1B 140.70(16) . .
O2B Cd1 O1B 53.98(14) . .
O1 Cd1 O1B 98.5(2) . .
N1B Cd1 O1B 88.98(15) . .
N7B Cd2 O4N 129.11(18) . .
N7B Cd2 O1A 141.65(15) . 1_455
O4N Cd2 O1A 87.37(17) . 1_455
N7B Cd2 O2 86.55(16) . .
O4N Cd2 O2 83.6(2) . .
O1A Cd2 O2 86.46(18) 1_455 .
N7B Cd2 N1A 96.31(15) . .
O4N Cd2 N1A 88.86(18) . .
O1A Cd2 N1A 95.76(15) 1_455 .
O2 Cd2 N1A 172.0(2) . .
N7B Cd2 O2A 90.37(14) . 1_455
O4N Cd2 O2A 140.45(17) . 1_455
O1A Cd2 O2A 53.61(14) 1_455 1_455
O2 Cd2 O2A 98.4(2) . 1_455
N1A Cd2 O2A 89.02(15) . 1_455
C11B O1B Cd1 88.0(3) . .
C11A O2A Cd2 88.7(3) . 1_655
C4B N9B C8B 106.5(4) . .
C4B N9B C9B 126.2(4) . .
C8B N9B C9B 127.0(4) . .
C8A N9A C4A 106.4(4) . .
C8A N9A C9A 127.3(4) . .
C4A N9A C9A 126.0(4) . .
C11B O2B Cd1 96.6(3) . .
C11A O1A Cd2 96.7(3) . 1_655
C6A N1A C2A 118.3(4) . .
C6A N1A Cd2 116.8(3) . .
C2A N1A Cd2 122.1(3) . .
C2B N1B C6B 117.7(4) . .
C2B N1B Cd1 122.4(3) . .
C6B N1B Cd1 117.2(3) . .
C4A N3A C2A 113.4(4) . .
C8B N7B C5B 104.7(4) . 1_455
C8B N7B Cd2 122.4(3) . .
C5B N7B Cd2 132.6(3) 1_455 .
C4B N3B C2B 113.0(4) 1_655 .
C8A N7A C5A 104.6(4) . .
C8A N7A Cd1 122.0(3) . .
C5A N7A Cd1 133.1(3) . .
N1N O1N Cd1 100.9(5) . .
N3A C2A N2A 116.0(5) . .
N3A C2A N1A 125.7(5) . .
N2A C2A N1A 118.2(5) . .
N2B C2B N1B 118.5(5) . .
N2B C2B N3B 115.5(5) . .
N1B C2B N3B 126.0(5) . .
N3B C4B N9B 127.0(4) 1_455 .
N3B C4B C5B 126.6(5) 1_455 1_455
N9B C4B C5B 106.4(4) . 1_455
N3A C4A N9A 127.4(5) . .
N3A C4A C5A 126.1(5) . .
N9A C4A C5A 106.5(4) . .
C6A C5A C4A 116.3(5) . .
C6A C5A N7A 134.8(5) . .
C4A C5A N7A 108.9(4) . .
C6B C5B N7B 134.9(5) . 1_655
C6B C5B C4B 116.2(5) . 1_655
N7B C5B C4B 108.9(4) 1_655 1_655
N9B C9B C10B 112.8(4) . .
C5B C6B N1B 120.4(5) . .
N9A C9A C10A 112.8(4) . .
C11A C10A C9A 115.2(4) . .
C11B C10B C9B 115.4(5) . .
N1A C6A C5A 120.2(5) . .
N7B C8B N9B 113.5(4) . .
N7A C8A N9A 113.6(4) . .
O3N N1N O2N 114(2) . .
O3N N1N O1N 119(2) . .
O2N N1N O1N 127.5(7) . .
O2A C11A O1A 120.9(5) . .
O2A C11A C10A 122.3(5) . .
O1A C11A C10A 116.8(5) . .
O1B C11B O2B 121.4(5) . .
O1B C11B C10B 121.8(5) . .
O2B C11B C10B 116.8(5) . .
N2N O4N Cd2 99.8(12) . .
O6N N2N O5N 108(4) . .
O6N N2N O4N 121(4) . .
O5N N2N O4N 130.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N7A 2.277(4) .
Cd1 O1N 2.308(5) .
Cd1 O2B 2.325(4) .
Cd1 O1 2.345(5) .
Cd1 N1B 2.411(4) .
Cd1 O1B 2.519(4) .
Cd2 N7B 2.275(4) .
Cd2 O4N 2.299(5) .
Cd2 O1A 2.328(4) 1_455
Cd2 O2 2.350(5) .
Cd2 N1A 2.413(4) .
Cd2 O2A 2.516(4) 1_455
O1B C11B 1.259(7) .
O2A C11A 1.244(7) .
O2A Cd2 2.516(4) 1_655
N9B C4B 1.360(6) .
N9B C8B 1.364(7) .
N9B C9B 1.466(6) .
N2A C2A 1.350(7) .
N2B C2B 1.348(7) .
N9A C8A 1.362(7) .
N9A C4A 1.363(6) .
N9A C9A 1.459(6) .
O2B C11B 1.271(7) .
O1A C11A 1.275(7) .
O1A Cd2 2.328(4) 1_655
N1A C6A 1.344(7) .
N1A C2A 1.362(7) .
N1B C2B 1.358(7) .
N1B C6B 1.369(7) .
N3A C4A 1.320(7) .
N3A C2A 1.349(7) .
N7B C8B 1.314(7) .
N7B C5B 1.392(7) 1_455
N3B C4B 1.317(7) 1_655
N3B C2B 1.359(7) .
N7A C8A 1.312(7) .
N7A C5A 1.398(6) .
O1N N1N 1.235(10) .
C4B N3B 1.317(7) 1_455
C4B C5B 1.404(7) 1_455
C4A C5A 1.397(7) .
C5A C6A 1.375(7) .
C5B C6B 1.361(7) .
C5B N7B 1.392(7) 1_655
C5B C4B 1.404(7) 1_655
C9B C10B 1.519(7) .
C9A C10A 1.520(8) .
C10A C11A 1.508(7) .
C10B C11B 1.502(7) .
N1N O3N 1.08(4) .
N1N O2N 1.230(10) .
O4N N2N 1.24(3) .
O5N N2N 1.21(3) .
O6N N2N 1.082(17) .
