Vanadium(V) complexes of mandelic acid
Zechel, Filip; Schwendt, Peter; Gyepes, Róbert; Šimunek, Ján; Tatiersky, Jozef; Krivosudsky, Lukas; New Journal of Chemistry 43 (2019) 17696–17702; doi:10.1039/C9NJ02275A

data_7058585
_publ_section_title
;
 Vanadium(V) complexes of mandelic acid
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17696
_journal_page_last               17702
_journal_paper_doi               10.1039/C9NJ02275A
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H12 O10 V2, 2(C8 H20 N) [+ solvent]'
_chemical_formula_sum            'C16 H26 N O5.5 V'
_chemical_formula_weight         371.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-23 deposited with the CCDC.    2019-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.543(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4443(4)
_cell_length_b                   18.6609(12)
_cell_length_c                   13.3061(8)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.2661
_cell_measurement_theta_min      2.6703
_cell_volume                     1839.80(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54352
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.832
_diffrn_reflns_theta_min         2.670
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       fragment
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.067
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+1.6956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                11081
_reflns_number_total             14165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02275a2.cif
_cod_data_source_block           fz_s35_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C16 H26 N O5.50 V'
_cod_database_code               7058585
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              36153
_shelx_fab_checksum              72431