Hydrothermal Vanadium Fluoride Chemistry: Four New V3+ Chain Structures
David W. Aldous; Nicholas F. Stephens; Philip Lightfoot; Inorganic Chemistry 46 (2007) 3996–4001; doi:10.1021/ic062061p

data_4307563
_publ_contact_author_address
;
School of Chemistry
University of St Andrews
St Andrews
Fife
KY16 9ST
UNITED KINGDOM
;
_publ_contact_author_email       PL@ST-ANDREWS.AC.UK
_publ_contact_author_name        'Dr Philip Lightfoot'
_publ_section_title
;
Hydrothermal Vanadium Fluoride Chemistry: Four New V3+ Chain Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3996
_journal_page_last               4001
_journal_paper_doi               10.1021/ic062061p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'F5 H8 N2 V'
_chemical_formula_weight         182.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.315(2)
_cell_length_b                   7.636(2)
_cell_length_c                   10.921(4)
_cell_measurement_temperature    93(2)
_cell_volume                     526.6(3)
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.541
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+2.7801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                467
_reflns_number_total             516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062061p-file001_2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P b a m'
_cod_original_formula_sum        'H8 F5 N2 V'
_cod_database_code               4307563