Crystallographic insight into the binding modes of group 12 metal cations with N7-alkylated purines
Panda, Subhra Jyoti; Agrawalla, Suraj Kumar; Purohit, Chandra Shekhar; CrystEngComm 26 (2024) 4418–4430; doi:10.1039/D4CE00341A

data_7249008
_publ_section_title
;
 Crystallographic insight into the binding modes of group 12 metal cations
 with N7-alkylated purines
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4418
_journal_page_last               4430
_journal_paper_doi               10.1039/D4CE00341A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C6 H5 Cd Cl3 N4'
_chemical_formula_sum            'C6 H5 Cd Cl3 N4'
_chemical_formula_weight         351.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.117(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6036(6)
_cell_length_b                   10.4826(3)
_cell_length_c                   14.0963(6)
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6060
_cell_measurement_theta_min      5.3090
_cell_volume                     1969.56(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9570
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -85.00  -4.00   0.50    0.40    --  -38.50 123.00-100.00  162
  2  \w   -103.00 -17.00   0.50    0.40    --  -38.50 149.00  62.00  172
  3  \w     39.00 117.00   0.50    0.40    --   49.31-149.00  15.00  156
  4  \w     26.00  97.00   0.50    0.40    --   49.31-123.00 178.00  142
  5  \w     45.00 130.00   0.50    0.60    --  107.46-149.00  15.00  170
  6  \w     83.00 166.00   0.50    0.60    --  107.46 149.00  62.00  166
  7  \w     44.00 110.00   0.50    0.60    --  107.46-123.00 178.00  132
  8  \w     98.00 171.00   0.50    0.60    --  107.46 123.00-100.00  146
  9  \w   -101.00 -27.00   0.50    0.40    --  -38.50 -57.00 -90.00  148
 10  \w   -101.00 -27.00   0.50    0.40    --  -38.50 -57.00-180.00  148
 11  \w     46.00 116.00   0.50    0.40    --   49.31  37.00  60.00  140
 12  \w     38.00 112.00   0.50    0.40    --   49.31  57.00  60.00  148
 13  \w    -17.00  53.00   0.50    0.40    --   49.31 -37.00 120.00  140
 14  \w     43.00 131.00   0.50    0.60    --  107.46 -77.00-120.00  176
 15  \w     39.00 111.00   0.50    0.60    --  107.46 -30.00   0.00  144
 16  \w     95.00 170.00   0.50    0.60    --  107.46  61.00 -30.00  150
 17  \w     39.00 107.00   0.50    0.60    --  107.46 -94.00   0.00  136
 18  \w     39.00 116.00   0.50    0.60    --  107.46 -15.00-120.00  154
 19  \w    103.00 172.00   0.50    0.60    --  107.46  45.00-180.00  138
 20  \w     97.00 170.00   0.50    0.60    --  107.46 125.00-120.00  146
 21  \w     43.00 112.00   0.50    0.60    --  107.46 -45.00 150.00  138
 22  \w     51.00  78.00   0.50    0.60    --  107.46 -94.00-180.00   54
 23  \w     44.00 107.00   0.50    0.60    --  107.46 -45.00   0.00  126
 24  \w     53.00  94.00   0.50    0.60    --  107.46 -30.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0895757000
_diffrn_orient_matrix_UB_12      0.0027459000
_diffrn_orient_matrix_UB_13      -0.1069890000
_diffrn_orient_matrix_UB_21      -0.0722901000
_diffrn_orient_matrix_UB_22      -0.0236669000
_diffrn_orient_matrix_UB_23      0.0527761000
_diffrn_orient_matrix_UB_31      -0.0100058000
_diffrn_orient_matrix_UB_32      0.1450528000
_diffrn_orient_matrix_UB_33      0.0107376000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.693
_diffrn_reflns_theta_min         5.369
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    24.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.654
_refine_diff_density_min         -2.625
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+15.8542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1962
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00341a2.cif
_cod_data_source_block           CdMCP
_cod_depositor_comments
'Adding full bibliography for 7249004--7249012.cif.'
_cod_database_code               7249008
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H N O Cd Cl'
_chemical_oxdiff_usercomment     'COLOURLESS BLOCK'
_shelx_estimated_absorpt_t_max   0.109
_shelx_estimated_absorpt_t_min   0.077
_diffrn_oxdiff_digest_frames
;
0143d841afc7e346f702815b7bff0633e600030545e
;
_diffrn_oxdiff_digest_hkl
;
01e1549f6c6de3a224923c3374a1cd44c7b75c
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_shelx_res_checksum              97247
_shelx_hkl_checksum              50060
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.955
_oxdiff_exptl_absorpt_empirical_full_min 0.461