Molybdenum-maltolate as a molybdopterin mimic for bioinspired oxidation reaction.
Pawar, Swapnil S.; Ketkar, Rohit N.; Gaware, Pranav B.; Jagushte, Kaustubh U.; Dhawne, Divyani; Save, Shreyada N.; Sharma, Shilpy; Periyasamy, Ganga; Chimthanawala, Niyamat; Sathaye, Sadhana; Joshi, Shreerang V.; Sadhukhan, Nabanita; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5770–5774; doi:10.1039/d3dt04296k

data_7715077
_publ_section_title
;
 Molybdenum-maltolate as a molybdopterin mimic for bioinspired oxidation
 reaction.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5770
_journal_page_last               5774
_journal_paper_doi               10.1039/d3dt04296k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H10 Mo O8'
_chemical_formula_sum            'C12 H10 Mo O8'
_chemical_formula_weight         378.14
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2gyqv0
_audit_creation_date             2021-11-02
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.045(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0766(11)
_cell_length_b                   10.5933(12)
_cell_length_c                   12.4062(12)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.79
_cell_volume                     1322.4(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11928
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.792
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8548.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+1.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1126
_reflns_number_total             1153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04296k2.cif
_cod_data_source_block           MoO2Mal2_Compound1
_cod_depositor_comments
'Adding full bibliography for 7715077--7715078.cif.'
_cod_database_code               7715077
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.814
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              57554
_olex2_submission_special_instructions 'No special instructions were received'