Polypyridyl-based Co(III) Complexes of Vitamin B6 Schiff base for Photoactivated Antibacterial Therapy
Mandal, Apurba; Rai, Rohit; Saha, Sukanta; Kushwaha, Rajesh; Li , Wei; Gogoi, Hemonta; Mandal, Arif Ali; Yadav, Ashish Kumar; Huang, Huaiyi; Dutta, Arnab; Dhar, Prodyut; Banerjee, Samya; Dalton Transactions  (2023) –; doi:10.1039/D3DT02967K

data_7714377
_publ_section_title
;
 Polypyridyl-based Co(III) Complexes of Vitamin B6 Schiff base for
 Photoactivated Antibacterial Therapy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02967K
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C34 H24 Co N4 O2, Cl O4, C2 H3 N'
_chemical_formula_sum            'C36 H27 Cl Co N5 O6'
_chemical_formula_weight         720.031
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.295(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9257(11)
_cell_length_b                   25.670(2)
_cell_length_c                   9.3216(7)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.34
_cell_volume                     3051.9(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.9967
_diffrn_reflns_Laue_measured_fraction_max 0.9967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19094
_diffrn_reflns_point_group_measured_fraction_full 0.9439
_diffrn_reflns_point_group_measured_fraction_max 0.9439
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8608.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1482.997
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.9232
_refine_diff_density_min         -0.4627
_refine_diff_density_rms         0.0725
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.121(5)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.7038
_refine_ls_goodness_of_fit_ref   1.0418
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.0124
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+15.7998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.891
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              30
_reflns_limit_k_min              -30
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                4929
_reflns_number_total             5081
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt02967k2.cif
_cod_data_source_block           SS
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_database_code               7714377
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C017-C011 \\sim C01D-C00I \\sim C01B-C00O
 with sigma of 0.001
 C019-C012 \\sim C019-C00M \\sim C00W-C00M \\sim C00W-C00E \\sim C010-C00E
\\sim C012-C010
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Co01) \\sim Ueq, Uanis(O005) \\sim Ueq, Uanis(N007) \\sim Ueq,
Uanis(N008) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C00A) \\sim Ueq,
Uanis(O00B) \\sim Ueq, Uanis(N00C) \\sim Ueq, Uanis(N00D) \\sim Ueq,
Uanis(C00E) \\sim Ueq, Uanis(C00G) \\sim Ueq, Uanis(C00H) \\sim Ueq,
Uanis(C00J) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00L) \\sim Ueq,
Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00S) \\sim Ueq,
Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00W) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C00I) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01D) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(O00F) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0
Uanis(C00X) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O003) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O005) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O005) = Uanis(C00O)
4.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C011(H011), C014(H014), C015(H015),
 C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D)
4.b Idealised Me refined as rotating group:
 C00X(H00a,H00b,H00c)
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_olex2_submission_special_instructions 'No special instructions were received'