A series of Mn(i) photo-activated carbon monoxide-releasing molecules with benzimidazole coligands: synthesis, structural characterization, CO releasing properties and biological activity evaluation
Hu, Mixia; Yan, YaLi; Zhu, Baohua; Chang, Fei; Yu, Shiyong; Alatan, Gaole; RSC Advances 9 (2019) 20505–; doi:10.1039/C9RA01370A

data_7233006
_publ_section_title
;
 A series of Mn(i) photo-activated carbon monoxide-releasing molecules
 with benzimidazole coligands: synthesis, structural characterization, CO
 releasing properties and biological activity evaluation
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              20505
_journal_paper_doi               10.1039/C9RA01370A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         '0.25(C17 H10 Br Mn N4 O3)'
_chemical_formula_sum            'C4.25 H2.5 Br0.25 Mn0.25 N O0.75'
_chemical_formula_weight         113.28
_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'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-05-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-26 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.754(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.090(2)
_cell_length_b                   18.276(6)
_cell_length_c                   13.255(4)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.872
_cell_measurement_theta_min      2.893
_cell_volume                     1705.6(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9795
_diffrn_measured_fraction_theta_max 0.9795
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10348
_diffrn_reflns_theta_full        27.7089
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.7867.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.7643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896.6285
_refine_diff_density_max         1.0575
_refine_diff_density_min         -1.2192
_refine_diff_density_rms         0.2412
_refine_ls_d_res_high            0.7643
_refine_ls_d_res_low             7.5066
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9305
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          1.5057
_refine_ls_shift/su_mean         0.0069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.2896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2418
_reflns_number_total             3920
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra01370a2.cif
_cod_data_source_block           h
_cod_original_cell_volume        1705.8(9)
_cod_database_code               7233006
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C5(H5), C11(H11), C2(H2), C4(H4), C3(H3), C12(H12),
 N3(H3a), N2(H2a)
;
_olex2_submission_special_instructions 'No special instructions were received'