{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_7206608
_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             2010-03-08T11:47:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.155(6)
_cell_angle_beta                 95.227(6)
_cell_angle_gamma                90.875(4)
_cell_formula_units_Z            2
_cell_length_a                   15.4955(7)
_cell_length_b                   12.1132(6)
_cell_length_c                   7.9099(7)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    438(2)
_cell_measurement_theta_max      28.4945
_cell_measurement_theta_min      2.9971
_cell_volume                     1477.63(16)
_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      438(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0356589397
_diffrn_orient_matrix_UB_12      0.0373016453
_diffrn_orient_matrix_UB_13      0.0003082825
_diffrn_orient_matrix_UB_21      -0.0288760403
_diffrn_orient_matrix_UB_22      0.0449715251
_diffrn_orient_matrix_UB_23      -0.0106869542
_diffrn_orient_matrix_UB_31      0.0005953389
_diffrn_orient_matrix_UB_32      0.003458697
_diffrn_orient_matrix_UB_33      0.0892980332
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6235
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90054
_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    1.846
_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         1.789
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2143
_reflns_number_total             3230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05418j.txt
_cod_data_source_block           CoHbpe438K
_cod_original_sg_symbol_Hall     '-C 1'
_cod_database_code               7206608