A New Zinc Pyrovanadate, Zn~3~(OH)~2~V~2~O~7~.2H~2~O, from X-ray Powder Data
Zavalij, Peter Y.; Zhang, Fan; Whittingham, M. Stanley; Acta Crystallographica Section C 53 (1997) 1738–1739; doi:10.1107/S0108270197009700

data_2006776
_publ_section_title
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 A New Zinc Pyrovanadate, Zn~3~(OH)~2~V~2~O~7~.2H~2~O, from X-ray
 Powder Data
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1738
_journal_page_last               1739
_journal_paper_doi               10.1107/S0108270197009700
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Zn3 (O H)2 (V2 O7), 2H2 O'
_chemical_formula_structural     'Zn3 (O H)2 (V2 O7) (H2 O)2'
_chemical_formula_sum            'H6 O11 V2 Zn3'
_chemical_formula_weight         480.05
_chemical_name_systematic
;
zinc dihydroxide divanadate dihydrate
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   6.05098(5)
_cell_length_b                   6.05098(5)
_cell_length_c                   7.19498(9)
_cell_measurement_temperature    295
_cell_volume                     228.145(4)
_computing_cell_refinement       'CSD (Akselrud et al., 1993)'
_computing_data_collection       'DMS software (Scintag Inc., 1994)'
_computing_data_reduction        CSD
_computing_molecular_graphics
'STRUVIR [VRML version of STRUPLO (Fisher, 1985) created by A. LeBail]'
_computing_publication_material  CSD
_computing_structure_refinement  CSD
_computing_structure_solution    CSD
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Scintag XDS2000'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  none
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_exptl_absorpt_coefficient_mu    27.4
_exptl_crystal_density_diffrn    3.49370(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             230
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.6
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     18
_refine_ls_number_reflns         152
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~+\s(Y~i~)]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            br1188.cif
_cod_data_source_block           Z113_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~+\s(Y~i~)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[Y~i~+\s(Y~i~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        228.145(7)
_cod_database_code               2006776