One- and two-dimensional materials containing vanadium oxide: structures and magnetic properties of Cu(dien)V2O6·H2O and Ni(dien)V2O6 (dien = diethylenetriamine) †
Zheng, Li-Min; Zhao, Jie-Shou; Lii, Kwang-Hwa; Zhang, Li-Yi; Liu, Yang; Xin, Xin-Quan; Journal of the Chemical Society, Dalton Transactions  (1999) 939–; doi:10.1039/a808839j

data_7027172
_publ_section_title
;
 One- and two-dimensional materials containing vanadium oxide: structures
 and magnetic properties of Cu(dien)V2O6&#x00B7;H2O and Ni(dien)V2O6
 (dien&#x2005;=&#x2005;diethylenetriamine)&#x200A;&#x2020;
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              939
_journal_paper_doi               10.1039/a808839j
_journal_year                    1999
_chemical_formula_sum            'C4 H13 N3 Ni O6 V2'
_chemical_formula_weight         359.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                101.8070(10)
_cell_angle_beta                 102.8010(10)
_cell_angle_gamma                98.8310(10)
_cell_formula_units_Z            2
_cell_length_a                   7.37700(10)
_cell_length_b                   8.09300(10)
_cell_length_c                   10.23500(10)
_cell_measurement_reflns_used    4094
_cell_measurement_temperature    293(2)
_cell_volume                     570.458(13)
_computing_cell_refinement       'SMART (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens Smart-CCD diffractometer'
_diffrn_measurement_method       '\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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5431
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_description       trunk
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0075(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         2460
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_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_obs          0.0290
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.3103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0748
_refine_ls_wR_factor_obs         0.0696
_reflns_number_observed          2104
_reflns_number_total             2460
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808839jsup1.cif
_cod_data_source_block           niv
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.3103P] 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^)+(0.0376P)^2^+0.3103P] 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        570.458(12)
_cod_database_code               7027172