Efficient single-strand cleavage of DNA mediated by a Mn(III)Mn(IV)-based artificial nuclease.
Qian, Jing; Yu, Shasha; Wang, Wenjun; Wang, Liping; Tian, Jinlei; Yan, Shiping; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2646–2655; doi:10.1039/c3dt51904j

data_7028733
_publ_section_title
;
 Efficient single-strand cleavage of DNA mediated by a Mn(III)Mn(IV)-based
 artificial nuclease.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2646
_journal_page_last               2655
_journal_paper_doi               10.1039/c3dt51904j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C16 H36 Cl2 Mn2 N6 O16'
_chemical_formula_weight         749.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.943(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5479(19)
_cell_length_b                   13.594(3)
_cell_length_c                   11.132(2)
_cell_measurement_reflns_used    1757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.49
_cell_volume                     1389.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7430
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.8148
_exptl_absorpt_correction_T_min  0.7639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black-green
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2451
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1916
_reflns_number_total             2451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51904j.txt
_cod_data_source_block           60402b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1389.4(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7028733