Crystal and electronic structures and magnetic susceptibility of the photochemically prepared layered vanadyl phosphate Na(VO)2(PO4)2·4H2O †
Yamase, Toshihiro; Makino, Haruyo; Journal of the Chemical Society, Dalton Transactions  (2000) 1143–; doi:10.1039/a909452k

data_7009226
_publ_section_title
;
 Crystal and electronic structures and magnetic susceptibility of the
 photochemically prepared layered vanadyl phosphate
 Na(VO)2(PO4)2&#x00B7;4H2O&#x200A;&#x2020;
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1143
_journal_paper_doi               10.1039/a909452k
_journal_year                    2000
_chemical_formula_sum            'H8 Na O14 P2 V2'
_chemical_formula_weight         418.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                107.04(5)
_cell_angle_beta                 92.34(5)
_cell_angle_gamma                90.13(5)
_cell_formula_units_Z            1
_cell_length_a                   6.293(3)
_cell_length_b                   6.294(3)
_cell_length_c                   6.844(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      7.8
_cell_volume                     258.9(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1633
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  1.079
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.06
_refine_ls_number_parameters     100
_refine_ls_number_reflns         948
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                948
_reflns_number_total             1633
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            a909452k.txt
_cod_data_source_block           P-1
_cod_depositor_comments
;
 Changing the space group from 'P 1' to 'P -1' after consulting the original
 publication.

 Antanas Vaitkus,
 2018-08-02
;
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'H8 Na O14 P2 V2 '
_cod_database_code               7009226