Bimetallic MOFs (H<sub>3</sub>O)<sub>x</sub>[Cu(MF<sub>6</sub>)(pyrazine)<sub>2</sub>]·(4 - x)H<sub>2</sub>O (M = V<sup>4+</sup>, x = 0; M = Ga<sup>3+</sup>, x = 1): co-existence of ordered and disordered quantum spins in the V<sup>4+</sup> system.
Manson, Jamie L.; Schlueter, John A.; Garrett, Kerry E.; Goddard, Paul A.; Lancaster, Tom; Möller, Johannes S; Blundell, Stephen J.; Steele, Andrew J.; Franke, Isabel; Pratt, Francis L.; Singleton, John; Bendix, Jesper; Lapidus, Saul H.; Uhlarz, Marc; Ayala-Valenzuela, Oscar; McDonald, Ross D.; Gurak, Mary; Baines, Christopher; Chemical communications (Cambridge, England) 52 (2016) 12653–12656; doi:10.1039/c6cc05873f

data_7124956
_publ_section_title
;
 Bimetallic MOFs
 (H<sub>3</sub>O)<sub>x</sub>[Cu(MF<sub>6</sub>)(pyrazine)<sub>2</sub>]&#x00B7;(4
 - x)H<sub>2</sub>O (M = V<sup>4+</sup>, x = 0; M = Ga<sup>3+</sup>, x =
 1): co-existence of ordered and disordered quantum spins in the
 V<sup>4+</sup> system.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12653
_journal_page_last               12656
_journal_paper_doi               10.1039/c6cc05873f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'Cu 2+, V F6 2-, 2(C4 H4 N2), 4(H2 O)'
_chemical_formula_sum            'C8 H16 Cu F6 N4 O4 V'
_chemical_formula_weight         460.73
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      125
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif file'
_audit_update_record
;
2016-07-16 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7325(2)
_cell_length_b                   9.7325(2)
_cell_length_c                   8.21540(10)
_cell_measurement_reflns_used    4845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.616
_cell_measurement_theta_min      2.479
_cell_volume                     778.18(2)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '3-circle goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0093
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9707
_diffrn_reflns_theta_full        31.68
_diffrn_reflns_theta_max         31.68
_diffrn_reflns_theta_min         2.48
_diffrn_source_type              'Bruker APEX II'
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.7817
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         719
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.9564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                626
_reflns_number_total             719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc05873f2.cif
_cod_data_source_block           CuVF6
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               7124956