Manganese(ii) complexes stimulate antitumor immunity <i>via</i> aggravating DNA damage and activating the cGAS-STING pathway.
Cai, Linxiang; Wang, Ying; Chen, Yayu; Chen, Hanhua; Yang, Tao; Zhang, Shuren; Guo, Zijian; Wang, Xiaoyong; Chemical science 14 (2023) 4375–4389; doi:10.1039/d2sc06036a

data_1568704
_publ_section_title
;
 Manganese(ii) complexes stimulate antitumor immunity <i>via</i>
 aggravating DNA damage and activating the cGAS-STING pathway.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              4375
_journal_page_last               4389
_journal_paper_doi               10.1039/d2sc06036a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C24 H16 Cl2 Mn N4'
_chemical_formula_sum            'C24 H16 Cl2 Mn N4'
_chemical_formula_weight         486.25
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2d8y2q
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-10-15 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.778(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4276(15)
_cell_length_b                   15.165(2)
_cell_length_c                   14.397(2)
_cell_measurement_reflns_used    7327
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      60.59
_cell_measurement_theta_min      3.71
_cell_volume                     2034.2(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14686
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.757
_diffrn_reflns_theta_min         3.706
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.338
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1334 before and 0.1073 after correction.
The Ratio of minimum to maximum transmission is 0.7745.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            ??
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3266
_reflns_number_total             4517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06036a1.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 1568704.cif.'
_cod_original_cell_volume        2034.2(6)
_cod_database_code               1568704
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.617
_shelx_estimated_absorpt_t_min   0.567
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C13(H13), C9(H9), C6(H6), C14(H14), C22(H22), C1(H1),
 C2(H2), C15(H15), C17(H17), C21(H21), C5(H5), C18(H18), C3(H3), C20(H20)
;
_shelx_res_checksum              46023
_shelx_hkl_checksum              50746
_olex2_submission_special_instructions 'No special instructions were received'