V(V)-Schiff base species induce adipogenesis through structure-specific influence of genetic targets.
Salifoglou, Thanos; Tsave, Olga; Halevas, Eleftherios; Yavropoulou, Maria G.; Yovos, John G.; Hatzidimitriou, Antonios; Psycharis, Vassilis; Ypsilantis, Konstantinos; Stathi, Panagiota; New Journal of Chemistry 43 (2019) 17872–17890; doi:10.1039/C9NJ02520K

data_7058894
_publ_section_title
;
 V(V)-Schiff base species induce adipogenesis through structure-specific
 influence of genetic targets.
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17872
_journal_page_last               17890
_journal_paper_doi               10.1039/C9NJ02520K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C15 H16 N1 O5 V1'
_chemical_formula_sum            'C15 H16 N O5 V'
_chemical_formula_weight         341.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2019-02-22 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.594(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2356(4)
_cell_length_b                   21.3942(13)
_cell_length_c                   19.5771(13)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2978.9(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46827
_diffrn_reflns_theta_full        25.102
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         1.423
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0002554
_refine_ls_shift/su_mean         0.0000191
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 3.19 3.96 1.24 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1117
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4139
_reflns_number_total             5992
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   -1.33
_oxford_diffrn_Wilson_scale      813.38
_oxford_refine_ls_r_factor_ref   0.0520
_oxford_refine_ls_scale          0.10672(4)
_oxford_reflns_number_all        5967
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c9nj02520k2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C15 H16 N1 O5 V1'
_cod_database_code               7058894