Manganese(II) promotes prebiotically plausible non-enzymatic RNA ligation reactions.
Liu, Ziwei; Jiang, Clancy Zhijian; Bond, Andrew D.; Tosca, Nicholas J.; Sutherland, John D.; Chemical communications (Cambridge, England) 60 (2024) 6528–6531; doi:10.1039/d4cc01086h

data_7133123
_publ_section_title
;
 Manganese(II) promotes prebiotically plausible non-enzymatic RNA ligation
 reactions.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6528
_journal_page_last               6531
_journal_paper_doi               10.1039/d4cc01086h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C6 H8 N5 +, C5 H N4 -, H2 O'
_chemical_formula_sum            'C11 H11 N9 O'
_chemical_formula_weight         285.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-10-19 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.478(2)
_cell_angle_gamma                90
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_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.94
_cell_measurement_theta_min      4.35
_cell_volume                     1354.05(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_min         4.350
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             592
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_refine_diff_density_max         0.144
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0403P)^2^+0.2974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2117
_reflns_number_total             2407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01086h2.cif
_cod_data_source_block           AB_B1_0019
_cod_depositor_comments          'Adding full bibliography for 7133123.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133123
_cambridge_user_name             'Ziwei Liu'
_cambridge_user_email            zliu@mrc-lmb.cam.ac.uk
_cambridge_supervisor_name       'John Sutherland'
_cambridge_supervisor_email      johns@mrc-lmb.cam.ac.uk
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_email adb29@cam.ac.uk
_cambridge_sample_id             ZL-11-19-N
_cambridge_data_id               AB_B1_0019
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              88620
_shelx_hkl_checksum              43897