Coupling 6-chloro-3-methyluracil with copper: Structural features, theoretical analysis, and biofunctional properties
Kumar, Brajesh; Das, Tushar; Das, Subhadeep; Maniukiewicz, Waldemar; Nesterov, Dmytro; Kirillov, Alexander; Das, Subrata; Dalton Transactions  (2021) –; doi:10.1039/D1DT02018H

data_7708177
_publ_section_title
;
 Coupling 6-chloro-3-methyluracil with copper: Structural features,
 theoretical analysis, and biofunctional properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02018H
_journal_year                    2021
_chemical_formula_moiety         'C10 H12 Cl2 Cu N4 O6, 4(H2 O)'
_chemical_formula_sum            'C10 H20 Cl2 Cu N4 O10'
_chemical_formula_weight         490.742
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2021-07-26
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2021-08-18 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.737(6)
_cell_angle_beta                 111.177(6)
_cell_angle_gamma                98.352(7)
_cell_formula_units_Z            1
_cell_length_a                   6.966(3)
_cell_length_b                   8.253(4)
_cell_length_c                   9.105(4)
_cell_measurement_reflns_used    93859
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.775
_cell_measurement_theta_min      2.715
_cell_volume                     466.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9851
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9851
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14589
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9851
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       Needle
_exptl_crystal_F_000             251.795
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4064
_refine_diff_density_min         -0.2845
_refine_diff_density_rms         0.0633
_refine_ls_d_res_high            0.7402
_refine_ls_d_res_low             6.6023
_refine_ls_extinction_coef       0.042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0465
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0465
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.2378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2277
_reflns_number_total             2376
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt02018h2.cif
_cod_data_source_block           SDBR_17
_cod_original_cell_volume        466.4(4)
_cod_database_code               7708177
_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, All O(H,H) groups
2. Others
 Fixed Sof: H6a(0.5) H6b(0.5) H6c(0.5) H6d(0.5) H6e(0.5) H6f(0.5)
3.a Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c)
;
_olex2_submission_special_instructions 'No special instructions were received'