Synthesis, structure and DNA binding studies of oxime based [Mn3(µ3-O)]7+ complex
Dolai, Malay; Saha, Urmila; Suresh Kumar, Gopinatha; Zangrando, Ennio; Ali, Mahammad; Inorganica Chimica Acta 483 (2018) 211–217; doi:10.1016/j.ica.2018.07.050

data_1563840
_publ_section_title
;
 Synthesis, structure and DNA binding studies of oxime based
 [Mn3(&#x00B5;3-O)]7+ complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              211
_journal_page_last               217
_journal_paper_doi               10.1016/j.ica.2018.07.050
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C21 H20 Br3 Mn3 N3.50 O13.50, 0.5(H2 O)'
_chemical_formula_sum            'C21 H20 Br3 Mn3 N3.5 O14'
_chemical_formula_weight         949.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                74.333(6)
_cell_angle_beta                 87.808(6)
_cell_angle_gamma                80.618(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2333(6)
_cell_length_b                   13.8748(10)
_cell_length_c                   15.4854(12)
_cell_measurement_reflns_used    1287
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      1.98
_cell_volume                     1680.4(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.2012
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13361
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.767
_exptl_absorpt_coefficient_mu    4.741
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       block
_exptl_crystal_F_000             925
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0032(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4808
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1248P)^2^+5.3412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2793
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2093
_reflns_number_total             4808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-211.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_formula_sum        'C21 H20 Br3 Mn3 N3.50 O14'
_cod_database_code               1563840
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40549
_shelx_hkl_checksum              55641