A novel crystal polymorph of volborthite, Cu~3~V~2~O~7~(OH)~2~·2H~2~O
Ishikawa, Hajime; Yamaura, Jun-ichi; Okamoto, Yoshihiko; Yoshida, Hiroyuki; Nilsen, Gøran J.; Hiroi, Zenji; Acta Crystallographica Section C 68 (2012) i41–i44; doi:10.1107/S010827011202536X

data_2018526
_publ_section_title
;
 A novel crystal polymorph of volborthite,
 Cu~3~V~2~O~7~(OH)~2~&#x00B7;2H~2~O
;
_journal_coeditor_code           FA3276
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i41
_journal_page_last               i44
_journal_paper_doi               10.1107/S010827011202536X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Cu3 V2 O7 (O H)2 , 2H2 O'
_chemical_formula_moiety         'Cu3 H2 O9 V2, 2(H2 O)'
_chemical_formula_sum            'Cu3 H6 O11 V2'
_chemical_formula_weight         474.55
_chemical_name_common            Volborthite
_chemical_name_systematic
;
tricopper(II) divanadium(V) heptaoxide dihydroxide dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6118(4)
_cell_length_b                   5.8708(2)
_cell_length_c                   14.4181(6)
_cell_measurement_reflns_used    8424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.84
_cell_volume                     894.79(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2005)'
_computing_publication_material  'TEXSAN (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8424
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    9.075
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.775
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.460
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.460
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0338P)^2^+2.9193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                954
_reflns_number_total             1030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3276.cif
_cod_data_source_block           I
_cod_database_code               2018526
_cod_database_fobs_code          2018526
_database_code_amcsd 0019133