{Co(HBpe)2}(V4O12): pedal motion induced order‒disorder P1̄\ρightarrow C1̄ transition and disrupted C1̄→C2/m displacive transition due to thermal instability
Fernández de Luis, Roberto; Urtiaga, M. Karmele; Mesa, José L.; Segura, Joseba Orive Gómez de; Rojo, Teófilo; Arriortua, María I.; CrystEngComm 13 (2011) 6488–; doi:10.1039/c1ce05418j

data_7206610
_publ_section_title
;
 {Co(HBpe)2}(V4O12): pedal motion induced order--disorder P\=1\\rightarrow
 C\=1 transition and disrupted C\=1\\rightarrow C2/m displacive transition
 due to thermal instability
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6488
_journal_paper_doi               10.1039/c1ce05418j
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H5.50 Co0.25 N O3 V'
_chemical_formula_sum            'C6 H5.5 Co0.25 N O3 V'
_chemical_formula_weight         205.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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             2010-04-22T10:10:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.404(5)
_cell_length_b                   12.082(4)
_cell_length_c                   7.885(2)
_cell_measurement_reflns_used    279
_cell_measurement_temperature    533(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.2722
_cell_volume                     1462.0(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      533(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.651
_diffrn_measured_fraction_theta_max 0.628
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0362831258
_diffrn_orient_matrix_UB_12      -0.0359880599
_diffrn_orient_matrix_UB_13      -0.0010417424
_diffrn_orient_matrix_UB_21      -0.0285889773
_diffrn_orient_matrix_UB_22      -0.0461605312
_diffrn_orient_matrix_UB_23      0.0099284599
_diffrn_orient_matrix_UB_31      0.0005257056
_diffrn_orient_matrix_UB_32      -0.0046892681
_diffrn_orient_matrix_UB_33      -0.0898046041
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_av_unetI/netI     0.1663
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1087
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.85477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.2828
_exptl_crystal_size_mid          0.1283
_exptl_crystal_size_min          0.0586
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         988
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                381
_reflns_number_total             988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05418j.txt
_cod_data_source_block           CoHBpe533K
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C6 H5.50 Co0.25 N O3 V'
_cod_database_code               7206610
_cell_oxdiff_length_a            15.404(5)
_cell_oxdiff_length_b            12.082(4)
_cell_oxdiff_length_c            7.885(2)
_cell_oxdiff_angle_alpha         90.11(2)
_cell_oxdiff_angle_beta          85.05(2)
_cell_oxdiff_angle_gamma         90.31(2)
_cell_oxdiff_volume              1461.9(8)