{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_7206609
_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         'C24 H22 Co N4 O12 V4'
_chemical_formula_sum            'C24 H22 Co N4 O12 V4'
_chemical_formula_weight         821.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   '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             2010-04-21T11:55:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.727(18)
_cell_angle_beta                 95.358(18)
_cell_angle_gamma                90.177(17)
_cell_formula_units_Z            2
_cell_length_a                   15.456(3)
_cell_length_b                   12.141(3)
_cell_length_c                   7.915(5)
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    503(2)
_cell_measurement_theta_max      32.5723
_cell_measurement_theta_min      3.0065
_cell_volume                     1478.7(10)
_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)'
_diffrn_ambient_temperature      503(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0334596788
_diffrn_orient_matrix_UB_12      -0.0397383845
_diffrn_orient_matrix_UB_13      0.0176648526
_diffrn_orient_matrix_UB_21      0.0307515422
_diffrn_orient_matrix_UB_22      0.0431208049
_diffrn_orient_matrix_UB_23      0.0155025494
_diffrn_orient_matrix_UB_31      -0.0079015592
_diffrn_orient_matrix_UB_32      0.0005287249
_diffrn_orient_matrix_UB_33      0.0873041224
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9295
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         32.45
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.4753
_exptl_crystal_size_mid          0.1641
_exptl_crystal_size_min          0.1191
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                2488
_reflns_number_total             4801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05418j.txt
_cod_data_source_block           CoHBpe503K
_cod_original_sg_symbol_Hall     '-C 1'
_cod_database_code               7206609