1D Magnetic Interactions in Cu(II) Oxovanadium Phosphates (VPO), Magnetic Susceptibility, DFT, and Single-Crystal EPR.
Venegas-Yazigi, Diego; Spodine, Evgenia; Saldias, Marianela; Vega, Andrés; Paredes-García, Verónica; Calvo, Rafael; Santana, Ricardo Costa de; Inorganic chemistry 54 (2015) 3805–3814; doi:10.1021/ic503045d

data_4342742
_publ_section_title
;
 1D Magnetic Interactions in Cu(II) Oxovanadium Phosphates (VPO), Magnetic
 Susceptibility, DFT, and Single-Crystal EPR.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3805
_journal_page_last               3814
_journal_paper_doi               10.1021/ic503045d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '(C10 H8 N2) Cu PO3 VO3'
_chemical_formula_sum            'C10 H8 Cu N2 O6 P V'
_chemical_formula_weight         397.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.431(1)
_cell_angle_beta                 79.871(1)
_cell_angle_gamma                85.717(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5358(2)
_cell_length_b                   10.2543(3)
_cell_length_c                   11.7505(4)
_cell_measurement_reflns_used    9477
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.37
_cell_volume                     632.27(4)
_computing_cell_refinement       'SAINT, Bruker 2001'
_computing_data_collection       'APEX2, Bruker 2001'
_computing_data_reduction        'SAINT, Bruker 2001'
_computing_molecular_graphics    'SHELXTL, Bruker 2001'
_computing_publication_material  'SHELXTL, Bruker 2001'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            9953
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.6542
_exptl_absorpt_correction_T_min  0.3310
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0206(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.4336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                2400
_reflns_number_total             2459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503045d_si_002.cif
_cod_data_source_block           SALDIAS_ET_AL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (10
times).

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4342741--4342742.cif.
;
_cod_database_code               4342742