Structural, electron paramagnetic resonance and electron spin echo envelope modulation studies of oxovanadium(iv)‒amidate compounds containing monoanionic axial ligands: effect on the 51V-hyperfine coupling constants
Tolis, Evangelos J.; Soulti, Kalliopi D.; Kabanos, Themistoklis A.; Raptopoulou, Catherine P.; Terzis, Aris; Deligiannakis, Yiannis; Chemical Communications  (2000) 601–; doi:10.1039/b000399i

data_7110854
_publ_section_title
;
 Structural, electron paramagnetic resonance and electron spin echo
 envelope modulation studies of oxovanadium(iv)--amidate compounds
 containing monoanionic axial ligands: effect on the 51V-hyperfine
 coupling constants
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              601
_journal_paper_doi               10.1039/b000399i
_journal_year                    2000
_chemical_formula_sum            'C19 H17 Cl N4 O3 V'
_chemical_formula_weight         435.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.03(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.07(2)
_cell_length_b                   9.82(1)
_cell_length_c                   11.51(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      5.5
_cell_volume                     1925(3)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2591
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      1.48
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.447
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.126
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_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_obs          0.0663
_refine_ls_shift/esd_max         0.217
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+9.8064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1923
_refine_ls_wR_factor_obs         0.1453
_reflns_number_observed          1544
_reflns_number_total             2457
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000399isup1.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+9.8064P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+9.8064P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1925(4)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7110854