Ba~5~Cl~4~(H~2~O)~8~(VPO~5~)~8~: a novel three-dimensional framework solid
Zhang, Ai-Yun; Zheng, Juan; Wang, Qiu-Fen; Acta Crystallographica Section C 66 (2010) i22–i24; doi:10.1107/S0108270110001393

data_2017581
_publ_section_title
;
 Ba~5~Cl~4~(H~2~O)~8~(VPO~5~)~8~: a novel three-dimensional framework
 solid
;
_journal_coeditor_code           SQ3227
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i22
_journal_page_last               i24
_journal_paper_doi               10.1107/S0108270110001393
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ba5 Cl4 (H2 O)8 (V P O5)8'
_chemical_formula_moiety         'O80 P16 V16 , 16H2 O'
_chemical_formula_sum            'Ba5 Cl4 H16 O48 P8 V8'
_chemical_formula_weight         2267.91
_chemical_name_systematic
;
pentabarium tetrachloride octahydrate octakis(oxovanadium phosphate)
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5073(8)
_cell_length_b                   8.8803(5)
_cell_length_c                   35.482(2)
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.30
_cell_volume                     4256.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            10601
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    6.900
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.3391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0283P)^2^+42.1779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                1614
_reflns_number_total             1993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3227.cif
_cod_data_source_block           I
_cod_original_cell_volume        4256.1(4)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2017581
_cod_database_fobs_code          2017581