Synthesis, characterization, theoretical studies and catecholase like activities of [MO6] type complexes
Ahamad, M. Naqi; Kumar, Manjeet; Ansari, Azaj; I., Mantasha; Ahmad, Musheer; Shahid, M.; New Journal of Chemistry 43 (2019) 14074–; doi:10.1039/C9NJ03729B

data_7058676
_publ_section_title
;
 Synthesis, characterization, theoretical studies and catecholase like
 activities of [MO6] type complexes
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14074
_journal_paper_doi               10.1039/C9NJ03729B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C16 H18 Co O8'
_chemical_formula_sum            'C16 H18 Co O8'
_chemical_formula_weight         397.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-18 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.559(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2113(16)
_cell_length_b                   10.2422(7)
_cell_length_c                   7.8528(5)
_cell_measurement_reflns_used    7033
_cell_volume                     1703.2(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SIR97 (Burla et al.,  2007)'
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13078
_diffrn_reflns_theta_full        25.0446
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1322 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.7992.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.5491
_exptl_crystal_F_000             821.9114
_refine_diff_density_max         0.3718
_refine_diff_density_min         -0.3650
_refine_diff_density_rms         0.0739
_refine_ls_d_res_high            0.8395
_refine_ls_d_res_low             5.8122
_refine_ls_goodness_of_fit_ref   1.0528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0528
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+5.3937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -26
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1414
_reflns_number_total             1507
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj03729b2.cif
_cod_data_source_block           mn222
_cod_depositor_comments
'Adding full bibliography for 7058676--7058677.cif.'
_cod_database_code               7058676
_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, All O(H,H) groups
2.a Rotating group:
 O4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C2(H2), C5(H5)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
;
_olex2_submission_special_instructions 'No special instructions were received'