Synthesis, X-ray characterization and regium bonding interactions of a trichlorido(1-hexylcytosine)gold(iii) complex.
Terrón, Angel; Buils, Jordi; Mooibroek, Tiddo J.; Barceló-Oliver, Miquel; García-Raso, Angel; Fiol, Juan J.; Frontera, Antonio; Chemical communications (Cambridge, England) 56 (2020) 3524–3527; doi:10.1039/d0cc00505c

data_7126024
_publ_section_title
;
 Synthesis, X-ray characterization and regium bonding interactions of a
 trichlorido(1-hexylcytosine)gold(iii) complex.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3524
_journal_page_last               3527
_journal_paper_doi               10.1039/d0cc00505c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C10 H17 Au Cl3 N3 O'
_chemical_formula_sum            'C10 H17 Au Cl3 N3 O'
_chemical_formula_weight         498.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2019-04-03T20:29:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.405(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0041(19)
_cell_length_b                   15.654(4)
_cell_length_c                   16.326(4)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.76
_cell_measurement_wavelength     0.71073
_cell_volume                     1616.9(7)
_computing_cell_refinement       'SAINT V6.28A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.066788
_diffrn_orient_matrix_UB_12      -0.011395
_diffrn_orient_matrix_UB_13      0.009682
_diffrn_orient_matrix_UB_21      -0.000194
_diffrn_orient_matrix_UB_22      -0.127698
_diffrn_orient_matrix_UB_23      -0.02857
_diffrn_orient_matrix_UB_31      0.011718
_diffrn_orient_matrix_UB_32      0.062832
_diffrn_orient_matrix_UB_33      -0.056309
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.1283
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7301
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.508
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.586
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS - Bruker/Siemens area detector absorption and other corrections -
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0
_reflns_number_gt                2029
_reflns_number_total             3861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00505c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7126024.cif.'
_cod_original_cell_volume        1617.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126024
_shelx_estimated_absorpt_t_min   0.25
_shelx_estimated_absorpt_t_max   0.553
_shelx_shelxl_version_number     2017/1