Spontaneous conversions of glutamine, histidine and arginine into α-hydroxycarboxylates with NH<sub>4</sub>VO<sub>3</sub> or V<sub>2</sub>O<sub>5</sub>.
Deng, Lan; Zhou, Zhao-Hui; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11921–11930; doi:10.1039/d0dt02150d

data_7705017
_publ_section_title
;
 Spontaneous conversions of glutamine, histidine and arginine into
 \a-hydroxycarboxylates with NH<sub>4</sub>VO<sub>3</sub> or
 V<sub>2</sub>O<sub>5</sub>.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11921
_journal_page_last               11930
_journal_paper_doi               10.1039/d0dt02150d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H20 N6 O8 V, C H6 N3, 2(H2 O)'
_chemical_formula_sum            'C13 H30 N9 O10 V'
_chemical_formula_weight         523.40
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.342(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6935(3)
_cell_length_b                   10.8889(2)
_cell_length_c                   17.1563(4)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.9530
_cell_measurement_theta_min      5.5310
_cell_volume                     2193.30(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -33.00  69.00   0.50    0.10    --    0.00  -2.00 163.00  204
  2  \w    -69.00 -42.00   0.50    0.10    --    0.00  -2.00 163.00   54
  3  \w   -137.00 -48.00   0.50    0.20    --  -88.04   2.00 -18.00  178
  4  \w     16.00 160.00   0.50    0.20    --   88.04  -2.00 163.00  288
  5  \w    -16.00  31.00   0.50    0.10    --    0.00  57.00-150.00   94
  6  \w   -113.00 -88.00   0.50    0.20    --  -88.04  -2.00 163.00   50
  7  \w   -104.00 -15.00   0.50    0.20    --  -88.04  57.00   0.00  178
  8  \w    -88.00 -17.00   0.50    0.20    --  -88.04  77.00-180.00  142
  9  \w     39.00  99.00   0.50    0.20    --   88.04-125.00  90.00  120
 10  \w    101.00 126.00   0.50    0.20    --   88.04 125.00 -30.00   50
 11  \w     34.00 107.00   0.50    0.20    --   88.04 -99.00 -90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1104919000
_diffrn_orient_matrix_UB_12      -0.0008662000
_diffrn_orient_matrix_UB_13      -0.0173953000
_diffrn_orient_matrix_UB_21      0.0707680000
_diffrn_orient_matrix_UB_22      -0.0027731000
_diffrn_orient_matrix_UB_23      0.0954916000
_diffrn_orient_matrix_UB_31      -0.0020452000
_diffrn_orient_matrix_UB_32      -0.1414278000
_diffrn_orient_matrix_UB_33      -0.0017523000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5503
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.317
_diffrn_reflns_theta_max         67.317
_diffrn_reflns_theta_min         5.522
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.429
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+3.0819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1767
_reflns_number_total             1897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02150d2.cif
_cod_data_source_block           varg
_cod_depositor_comments
'Adding full bibliography for 7705016--7705019.cif.'
_cod_original_cell_volume        2193.30(9)
_cod_database_code               7705017
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C N O V'
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.471
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H5C(0.5) H5D(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C3(H3C,H3D)
3.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4C,H4D), N5(H5C,H5D)
;
_shelx_res_checksum              41602
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.788