Catalytic performance of the high and low temperature polymorphs of (C6N2H16)0.5[(VO)(HAsO4)F]: structural, thermal, spectroscopic and magnetic studies.
Berrocal, Teresa; Mesa, José L; Pizarro, José L; Bazán, Begoña; Iglesias, Marta; Vilas, José L; Rojo, Teófilo; Arriortua, María I; Dalton transactions (Cambridge, England : 2003) 39 (2010) 834–846; doi:10.1039/b910553k

data_7024084
_publ_section_title
;
 Catalytic performance of the high and low temperature polymorphs of
 (C6N2H16)0.5[(VO)(HAsO4)F]: structural, thermal, spectroscopic and
 magnetic studies.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              834
_journal_page_last               846
_journal_paper_doi               10.1039/b910553k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C3 H9 As F N O5 V'
_chemical_formula_weight         283.97
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-04-15T12:42:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.250(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.0251(18)
_cell_length_b                   7.3224(6)
_cell_length_c                   10.3442(7)
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3707
_cell_measurement_theta_min      2.7734
_cell_volume                     1646.5(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.913
_diffrn_orient_matrix_UB_11      0.0239118026
_diffrn_orient_matrix_UB_12      -0.0734657354
_diffrn_orient_matrix_UB_13      -0.0164836686
_diffrn_orient_matrix_UB_21      -0.0464351653
_diffrn_orient_matrix_UB_22      0.0206314408
_diffrn_orient_matrix_UB_23      -0.0257870886
_diffrn_orient_matrix_UB_31      0.0453494841
_diffrn_orient_matrix_UB_32      0.0597791039
_diffrn_orient_matrix_UB_33      -0.0114353072
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7607
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.46
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.779
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                1474
_reflns_number_total             2710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910553k.txt
_cod_data_source_block           vasfdch
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C3 H9 As F N O5 V '
_cod_database_code               7024084