On the reactivity of mRNA Cap0: C-H oxidative addition of 7-methylguanosine to Pt<sup>0</sup> and base pairing studies.
Leitão, Maria Inês P S; Gonzalez, Carmen; Francescato, Giulia; Filipiak, Zuzanna; Petronilho, Ana; Chemical communications (Cambridge, England) 56 (2020) 13365–13368; doi:10.1039/d0cc06075e

data_7127366
_publ_section_title
;
 On the reactivity of mRNA Cap0: C-H oxidative addition of
 7-methylguanosine to Pt<sup>0</sup> and base pairing studies.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13365
_journal_page_last               13368
_journal_paper_doi               10.1039/d0cc06075e
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C47 H46 N5 O5 P2 Pt, Cl'
_chemical_formula_sum            'C47 H46 Cl N5 O5 P2 Pt'
_chemical_formula_weight         1053.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-03 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.307(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8090(7)
_cell_length_b                   9.7032(4)
_cell_length_c                   18.6573(9)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.25
_cell_volume                     2462.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR2019
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37856
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.499
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.422
_refine_diff_density_min         -3.557
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.122(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10029
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      3.111
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0601P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.549
_reflns_Friedel_fraction_full    0.693
_reflns_Friedel_fraction_max     0.616
_reflns_number_gt                9109
_reflns_number_total             10029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06075e2.cif
_cod_data_source_block           XS_26_2020
_cod_depositor_comments          'Adding full bibliography for 7127366.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7127366
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.410
_shelx_estimated_absorpt_t_max   0.584
_shelx_res_checksum              92358
_shelx_hkl_checksum              3597
_shelx_fab_checksum              97129