Interplay between the structural and magnetic probes in the elucidation of the structure of a novel 2D layered [V4O4(OH)2(O2CC6H4CO2)4]·DMF.
Djerdj, Igor; Škapin, Srečo D; Ceh, Miran; Jagličić, Zvonko; Pajić, Damir; Kozlevčar, Bojan; Orel, Bojan; Orel, Zorica Crnjak; Dalton transactions (Cambridge, England : 2003) 41 (2012) 581–589; doi:10.1039/c1dt10985e

data_7017531
_publ_section_title
;
 Interplay between the structural and magnetic probes in the elucidation
 of the structure of a novel 2D layered
 [V4O4(OH)2(O2CC6H4CO2)4]&#x00B7;DMF.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              581
_journal_page_last               589
_journal_paper_doi               10.1039/c1dt10985e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C35 H25 N O23 V4'
_chemical_formula_weight         1031.33
_chemical_name_systematic        ' ?'
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 123.701(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   20.923(4)
_cell_length_b                   5.963(4)
_cell_length_c                   20.425(3)
_cell_measurement_temperature    293
_cell_volume                     2120.0(15)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.70177
_diffrn_source                   Synchrotron
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.007907
_pd_meas_2theta_range_max        23.55760
_pd_meas_2theta_range_min        1.52940
_pd_meas_number_of_points        2788
_pd_proc_2theta_range_inc        0.007907
_pd_proc_2theta_range_max        23.5599
_pd_proc_2theta_range_min        1.5317
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        7.5776
_pd_proc_ls_prof_wR_expected     5.5510
_pd_proc_ls_prof_wR_factor       9.7369
_pd_proc_wavelength              0.701770
_refine_ls_number_parameters     64
_refine_ls_number_reflns         816
_refine_ls_number_restraints     89
_refine_ls_R_I_factor            5.5205
_cod_data_source_file            c1dt10985e.txt
_cod_data_source_block           V4O4(OH)2(O2CC6H4CO2)4_DMF
_cod_depositor_comments
;
 Homogenising atom type symbols in order to relate data from different loops.

 Antanas Vaitkus,
 2017-03-04

 Moving values of the '_geom_bond_atom_site_label_3',
 '_geom_bond_atom_site_label_4', '_geom_bond_distance34',
 '_geom_bond_site_symmetry_4' data item to the '_geom_bond' loop.

 Antanas Vaitkus,
 2017-03-03
;
_cod_original_cell_volume        2120.1(15)
_cod_original_sg_symbol_H-M      'P 2/m '
_cod_database_code               7017531
_pd_proc_ls_prof_cr_factor       12.2987
_pd_proc_ls_prof_cwr_factor      15.1035
_pd_proc_ls_prof_cwr_expected    8.6322
_pd_proc_ls_prof_chi2            3.0812
_pd_proc_ls_prof_echi2           3.0812