Reversible Solid-State Transformation in {Ni2(H2O)2(Bpa)2}(V6O17) Proved by Synchrotron Radiation: Color and Magnetic Properties Change
Fernández de Luis, Roberto; Orive, Joseba; Larrea, Edurne S.; Urtiaga, M. Karmele; Arriortua, María I.; Crystal Growth & Design 14 (2014) 658–; doi:10.1021/cg401540s

data_4509912
_publ_section_title
;
 Reversible Solid-State Transformation in {Ni2(H2O)2(Bpa)2}(V6O17) Proved
 by Synchrotron Radiation: Color and Magnetic Properties Change
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              658
_journal_paper_doi               10.1021/cg401540s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C24 H28 N4 Ni2 O19 V6'
_chemical_formula_weight         1099.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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             2013-12-02T11:54:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 132.445(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6177(10)
_cell_length_b                   9.3725(3)
_cell_length_c                   26.6897(17)
_cell_measurement_reflns_used    13050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6239
_cell_measurement_theta_min      2.9941
_cell_volume                     3621.3(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0085649
_diffrn_orient_matrix_UB_12      -0.0184212
_diffrn_orient_matrix_UB_13      -0.0211066
_diffrn_orient_matrix_UB_21      0.0325254
_diffrn_orient_matrix_UB_22      -0.0519758
_diffrn_orient_matrix_UB_23      0.0240191
_diffrn_orient_matrix_UB_31      -0.0356298
_diffrn_orient_matrix_UB_32      -0.0518316
_diffrn_orient_matrix_UB_33      -0.0165722
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45894
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
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_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.2346
_exptl_crystal_size_mid          0.1478
_exptl_crystal_size_min          0.1374
_refine_diff_density_max         6.244
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0925
_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^)+(0.1478P)^2^+28.0930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                7852
_reflns_number_total             8448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401540s_si_002.cif
_cod_data_source_block           ni1506_2_p2c_abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3621.3(3)
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_database_code               4509912