#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/58/7215869.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_7215869
loop_
_publ_author_name
'Khanna, Shruti'
'Verma, Sandeep'
_publ_section_title
;
 Crystal engineering with a purine rare tautomer: structures and
 luminescence properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6680
_journal_paper_doi               10.1039/c4ce00611a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C31 H38 Cd N10 O8'
_chemical_formula_weight         791.11
_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                109.391(3)
_cell_angle_beta                 92.323(2)
_cell_angle_gamma                97.053(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8188(12)
_cell_length_b                   11.2793(13)
_cell_length_c                   16.186(2)
_cell_measurement_reflns_used    5755
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.1
_cell_volume                     1671.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8746
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_correction_T_min  0.8577
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0394
_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)+(0.0564P)²+3.9624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                5089
_reflns_number_total             5755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00611a2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7215866--7215869.cif.
;
_cod_original_cell_volume        1671.8(3)
_cod_database_code               7215869
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 0.32566(3) 0.26720(3) 0.661599(19) 0.015 Uani 1 1 d .
O3 O 0.3760(3) 0.1376(3) 0.76150(19) 0.019 Uani 1 1 d .
O2 O 0.3753(3) 0.0596(3) 0.61749(19) 0.017 Uani 1 1 d .
O4 O 0.3878(3) 0.4339(3) 0.79362(19) 0.020 Uani 1 1 d .
C2' C -0.2959(5) 0.0370(4) 0.5985(3) 0.020 Uani 1 1 d .
H2' H -0.3848 -0.0052 0.5788 0.024 Uiso 1 1 calc R
O1 O 0.4564(3) 0.3474(3) 0.36123(19) 0.019 Uani 1 1 d .
O6 O 0.2621(4) 0.0576(4) 0.8900(2) 0.031 Uani 1 1 d .
H6 H 0.3010 0.0912 0.8578 0.047 Uiso 1 1 calc R
O5 O 0.2845(3) 0.4876(3) 0.6915(2) 0.020 Uani 1 1 d .
O1' O -0.1087(3) 0.1406(3) 0.4221(2) 0.025 Uani 1 1 d .
C12' C -0.3911(5) 0.3175(4) 0.9254(3) 0.023 Uani 1 1 d .
H12' H -0.4834 0.3129 0.9076 0.027 Uiso 1 1 calc R
O1W O 0.2592(3) 0.2239(3) 0.5194(2) 0.024 Uani 1 1 d .
C21 C 0.3615(6) 0.0188(5) 0.9381(4) 0.036 Uani 1 1 d .
H21A H 0.4246 0.0917 0.9735 0.054 Uiso 1 1 calc R
H21B H 0.4111 -0.0403 0.8979 0.054 Uiso 1 1 calc R
H21C H 0.3158 -0.0212 0.9754 0.054 Uiso 1 1 calc R
N9 N 0.7760(4) 0.3975(3) 0.6817(2) 0.014 Uani 1 1 d .
N1 N 0.6927(3) 0.4247(3) 0.4478(2) 0.014 Uani 1 1 d .
H1 H 0.6766 0.4296 0.3964 0.017 Uiso 1 1 calc R
N1' N -0.2225(3) 0.0757(3) 0.5404(2) 0.014 Uani 1 1 d .
H1' H -0.2632 0.0623 0.4894 0.017 Uiso 1 1 calc R
N9' N -0.0441(4) 0.1444(3) 0.7780(2) 0.016 Uani 1 1 d .
N3 N 0.8654(3) 0.4661(3) 0.5637(2) 0.015 Uani 1 1 d .
N6 N 0.4611(4) 0.3300(3) 0.4450(2) 0.015 Uani 1 1 d .
C10' C -0.1784(4) 0.2288(4) 0.9067(3) 0.018 Uani 1 1 d .
N7' N 0.0962(3) 0.2048(3) 0.6902(2) 0.012 Uani 1 1 d .
N7 N 0.5551(3) 0.3265(3) 0.6285(2) 0.014 Uani 1 1 d .
C14' C -0.1880(5) 0.4297(4) 1.0211(3) 0.023 Uani 1 1 d .
H14' H -0.1447 0.4995 1.0676 0.028 Uiso 1 1 calc R
C17 C 0.3848(4) 0.0467(4) 0.6925(3) 0.016 Uani 1 1 d .
N6' N -0.0200(4) 0.1719(4) 0.5007(2) 0.019 Uani 1 1 d .
C19 C 0.3507(4) 0.5171(4) 0.7655(3) 0.018 Uani 1 1 d .
C18 C 0.4089(5) -0.0801(4) 0.6977(3) 0.021 Uani 1 1 d .
H18A H 0.3759 -0.1458 0.6429 0.032 Uiso 1 1 calc R
H18B H 0.3605 -0.0957 0.7443 0.032 Uiso 1 1 calc R
H18C H 0.5057 -0.0795 0.7093 0.032 Uiso 1 1 calc R
C8 C 0.6487(4) 0.3467(4) 0.6949(3) 0.016 Uani 1 1 d .
H8 H 0.6295 0.3280 0.7454 0.019 Uiso 1 1 calc R
N3' N -0.2532(4) 0.0537(3) 0.6792(2) 0.018 Uani 1 1 d .
C16' C -0.0320(5) 0.1798(5) 0.3597(3) 0.026 Uani 1 1 d .
H16A H -0.0045 0.2701 0.3825 0.039 Uiso 1 1 calc R
H16B H -0.0886 0.1574 0.3055 0.039 Uiso 1 1 calc R
H16C H 0.0483 0.1380 0.3494 0.039 Uiso 1 1 calc R
C5' C -0.0321(4) 0.1520(4) 0.6448(3) 0.014 Uani 1 1 d .
C5 C 0.6263(4) 0.3684(4) 0.5689(3) 0.015 Uani 1 1 d .
C13 C 0.8975(5) 0.8264(4) 0.9173(3) 0.024 Uani 1 1 d .
H13 H 0.8968 0.9093 0.9546 0.028 Uiso 1 1 calc R
C13' C -0.3266(5) 0.4208(4) 0.9964(3) 0.021 Uani 1 1 d .
H13' H -0.3768 0.4838 1.0270 0.025 Uiso 1 1 calc R
C11 C 0.7969(4) 0.6067(4) 0.8655(3) 0.019 Uani 1 1 d .
H11 H 0.7292 0.5425 0.8673 0.022 Uiso 1 1 calc R
C4 C 0.7620(4) 0.4131(4) 0.6012(3) 0.013 Uani 1 1 d .
C9 C 0.8975(4) 0.4424(4) 0.7455(3) 0.016 Uani 1 1 d .
H9A H 0.9799 0.4375 0.7142 0.019 Uiso 1 1 calc R
H9B H 0.8991 0.3874 0.7804 0.019 Uiso 1 1 calc R
C15 C 0.9981(4) 0.6759(4) 0.8024(3) 0.020 Uani 1 1 d .
H15 H 1.0650 0.6582 0.7628 0.024 Uiso 1 1 calc R
C16 C 0.3258(4) 0.2864(4) 0.3157(3) 0.016 Uani 1 1 d .
H16D H 0.3150 0.1980 0.3093 0.025 Uiso 1 1 calc R
H16E H 0.3204 0.2950 0.2587 0.025 Uiso 1 1 calc R
H16F H 0.2541 0.3252 0.3485 0.025 Uiso 1 1 calc R
C4' C -0.1190(4) 0.1140(4) 0.6990(3) 0.016 Uani 1 1 d .
C10 C 0.8981(4) 0.5781(4) 0.8060(3) 0.017 Uani 1 1 d .
C6 C 0.5846(4) 0.3730(4) 0.4843(3) 0.015 Uani 1 1 d .
C11' C -0.3171(5) 0.2217(5) 0.8816(3) 0.021 Uani 1 1 d .
H11' H -0.3607 0.1521 0.8351 0.025 Uiso 1 1 calc R
C15' C -0.1142(4) 0.3349(4) 0.9768(3) 0.019 Uani 1 1 d .
H15' H -0.0210 0.3414 0.9936 0.023 Uiso 1 1 calc R
C12 C 0.7972(5) 0.7288(4) 0.9210(3) 0.022 Uani 1 1 d .
H12 H 0.7309 0.7468 0.9611 0.026 Uiso 1 1 calc R
C6' C -0.0855(4) 0.1357(4) 0.5571(3) 0.015 Uani 1 1 d .
C20 C 0.3856(5) 0.6554(4) 0.8199(3) 0.023 Uani 1 1 d .
H20A H 0.4045 0.7041 0.7819 0.034 Uiso 1 1 calc R
H20B H 0.4652 0.6675 0.8597 0.034 Uiso 1 1 calc R
H20C H 0.3092 0.6831 0.8526 0.034 Uiso 1 1 calc R
C2 C 0.8209(4) 0.4677(4) 0.4880(3) 0.016 Uani 1 1 d .
H2 H 0.8841 0.5022 0.4580 0.019 Uiso 1 1 calc R
C8' C 0.0829(4) 0.1979(4) 0.7695(3) 0.016 Uani 1 1 d .
H8' H 0.1535 0.2268 0.8146 0.020 Uiso 1 1 calc R
C9' C -0.0955(5) 0.1261(4) 0.8584(3) 0.019 Uani 1 1 d .
H9C H -0.0178 0.1260 0.8974 0.023 Uiso 1 1 calc R
H9D H -0.1526 0.0439 0.8423 0.023 Uiso 1 1 calc R
C14 C 0.9968(5) 0.8004(4) 0.8590(3) 0.024 Uani 1 1 d .
H14 H 1.0632 0.8656 0.8571 0.028 Uiso 1 1 calc R
H1W H 0.2832 0.2658 0.4846 0.078 Uiso 1 1 d R
H2W H 0.1968 0.1647 0.4912 2.000 Uiso 1 1 d 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'
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
O1W Cd1 O4 142.76(12)
O1W Cd1 O2 85.26(12)
O4 Cd1 O2 129.99(11)
O1W Cd1 N7' 91.13(11)
O4 Cd1 N7' 97.66(11)
O2 Cd1 N7' 92.76(11)
O1W Cd1 N7 87.37(11)
O4 Cd1 N7 83.91(11)
O2 Cd1 N7 86.50(11)
N7' Cd1 N7 178.38(11)
O1W Cd1 O5 89.35(11)
O4 Cd1 O5 54.43(10)
O2 Cd1 O5 173.03(10)
N7' Cd1 O5 91.76(11)
N7 Cd1 O5 88.84(11)
O1W Cd1 O3 136.30(11)
O4 Cd1 O3 80.93(10)
O2 Cd1 O3 52.89(10)
N7' Cd1 O3 80.25(11)
N7 Cd1 O3 100.41(11)
O5 Cd1 O3 133.31(10)
O1W Cd1 C19 115.87(13)
O4 Cd1 C19 27.19(12)
O2 Cd1 C19 156.15(12)
N7' Cd1 C19 97.48(12)
N7 Cd1 C19 83.74(12)
O5 Cd1 C19 27.40(12)
O3 Cd1 C19 107.74(11)
C17 O3 Cd1 87.1(3)
C17 O2 Cd1 98.6(3)
C19 O4 Cd1 94.8(3)
N3' C2' N1' 125.9(4)
C16 O1 N6 107.6(3)
C19 O5 Cd1 88.7(3)
N6' O1' C16' 107.8(3)
C11' C12' C13' 119.8(4)
C8 N9 C4 105.9(3)
C8 N9 C9 126.7(4)
C4 N9 C9 126.8(4)
C2 N1 C6 124.0(4)
C2' N1' C6' 125.0(4)
C8' N9' C4' 107.0(4)
C8' N9' C9' 127.0(4)
C4' N9' C9' 126.0(4)
C2 N3 C4 110.6(4)
C6 N6 O1 108.9(3)
C11' C10' C15' 118.9(4)
C11' C10' C9' 121.2(4)
C15' C10' C9' 119.9(4)
C8' N7' C5' 104.5(3)
C8' N7' Cd1 115.2(3)
C5' N7' Cd1 139.4(3)
C8 N7 C5 104.1(3)
C8 N7 Cd1 112.8(3)
C5 N7 Cd1 142.0(3)
C15' C14' C13' 120.0(4)
O3 C17 O2 121.3(4)
O3 C17 C18 120.0(4)
O2 C17 C18 118.8(4)
C6' N6' O1' 109.0(3)
O4 C19 O5 121.3(4)
O4 C19 C20 120.3(4)
O5 C19 C20 118.4(4)
O4 C19 Cd1 58.0(2)
O5 C19 Cd1 63.9(2)
C20 C19 Cd1 171.9(3)
N7 C8 N9 113.3(4)
C2' N3' C4' 111.0(4)
C4' C5' N7' 109.7(4)
C4' C5' C6' 118.4(4)
N7' C5' C6' 131.9(4)
C4 C5 N7 110.3(4)
C4 C5 C6 117.5(4)
N7 C5 C6 132.2(4)
C14 C13 C12 120.4(4)
C14' C13' C12' 120.1(4)
C12 C11 C10 120.4(4)
N9 C4 N3 125.1(4)
N9 C4 C5 106.3(4)
N3 C4 C5 128.6(4)
N9 C9 C10 112.0(3)
C14 C15 C10 119.6(4)
N9' C4' C5' 106.1(4)
N9' C4' N3' 125.4(4)
C5' C4' N3' 128.5(4)
C15 C10 C11 119.5(4)
C15 C10 C9 120.6(4)
C11 C10 C9 119.9(4)
N6 C6 N1 124.0(4)
N6 C6 C5 123.8(4)
N1 C6 C5 112.1(4)
C12' C11' C10' 120.6(4)
C14' C15' C10' 120.6(4)
C11 C12 C13 120.0(4)
N6' C6' N1' 123.2(4)
N6' C6' C5' 125.8(4)
N1' C6' C5' 111.0(4)
N3 C2 N1 127.1(4)
N7' C8' N9' 112.8(4)
N9' C9' C10' 112.3(4)
C13 C14 C15 120.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd1 O1W 2.240(3)
Cd1 O4 2.328(3)
Cd1 O2 2.330(3)
Cd1 N7' 2.387(3)
Cd1 N7 2.403(3)
Cd1 O5 2.457(3)
Cd1 O3 2.585(3)
Cd1 C19 2.736(4)
O3 C17 1.255(5)
O2 C17 1.271(5)
O4 C19 1.255(5)
C2' N3' 1.300(6)
C2' N1' 1.359(6)
O1 C16 1.425(5)
O1 N6 1.433(4)
O6 C21 1.421(6)
O5 C19 1.259(5)
O1' N6' 1.428(5)
O1' C16' 1.434(5)
C12' C11' 1.386(6)
C12' C13' 1.396(6)
N9 C8 1.365(5)
N9 C4 1.375(5)
N9 C9 1.466(5)
N1 C2 1.349(5)
N1 C6 1.395(5)
N1' C6' 1.401(5)
N9' C8' 1.350(6)
N9' C4' 1.367(6)
N9' C9' 1.482(5)
N3 C2 1.290(6)
N3 C4 1.378(5)
N6 C6 1.303(6)
C10' C11' 1.391(6)
C10' C15' 1.405(6)
C10' C9' 1.516(6)
N7' C8' 1.322(6)
N7' C5' 1.390(5)
N7 C8 1.326(5)
N7 C5 1.384(5)
C14' C15' 1.381(7)
C14' C13' 1.385(7)
C17 C18 1.507(6)
N6' C6' 1.282(6)
C19 C20 1.503(6)
N3' C4' 1.379(5)
C5' C4' 1.379(6)
C5' C6' 1.438(6)
C5 C4 1.381(6)
C5 C6 1.433(6)
C13 C14 1.374(7)
C13 C12 1.403(7)
C11 C12 1.371(6)
C11 C10 1.403(6)
C9 C10 1.518(6)
C15 C14 1.401(7)
C15 C10 1.401(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354169
