Redetermination of metarossite, CaV^5+^~2~O~6~·2H~2~O
Kobsch, Anaïs; Downs, Robert T.; Domanik, Kenneth J.; Acta Crystallographica Section E 72 (2016) 1280–1284; doi:10.1107/S2056989016012433

data_2241808
_publ_section_title
;
 Redetermination of metarossite, CaV^5+^~2~O~6~&#x00B7;2H~2~O
;
_journal_coeditor_code           WM5311
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1280
_journal_page_last               1284
_journal_paper_doi               10.1107/S2056989016012433
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Ca V2 O6, 2H2 O'
_chemical_formula_moiety         'Ca V2 O6, 2H2 O'
_chemical_formula_sum            'Ca H4 O8 V2'
_chemical_formula_weight         273.99
_chemical_name_systematic        'Calcium vanadium (V) oxide dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.166(4)
_cell_angle_beta                 96.548(4)
_cell_angle_gamma                105.883(4)
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_cell_length_b                   7.0635(4)
_cell_length_c                   7.7516(5)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8325
_cell_measurement_theta_min      2.656
_cell_volume                     323.36(4)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
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_computing_data_collection
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APEX2 (Bruker, 2004)
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_computing_data_reduction
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SAINT (Bruker, 2004)
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_computing_molecular_graphics
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<i>XtalDraw</i> (Downs & Hall-Wallace, 2003)
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publCIF (Westrip, 2010)
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SHELXL2014 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5576
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.498
_diffrn_reflns_theta_min         2.656
_exptl_absorpt_coefficient_mu    3.682
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2004)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.814
_exptl_crystal_description       Platy
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.581
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
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_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.0696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                1508
_reflns_number_total             2075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5311sup1.cif
_cod_data_source_block           I
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_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.809
_shelx_hkl_checksum              60717
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_cod_database_fobs_code 2241808