Synthesis and crystal structure of Bi6(Bi0.5Cu0.5)V2O15+
Gupta, Akanksha; Uma, S.; Journal of Solid State Chemistry 230 (2015) 369–373; doi:10.1016/j.jssc.2015.07.038

data_1561809
_publ_section_title
;
 Synthesis and crystal structure of Bi6(Bi0.5Cu0.5)V2O15+
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              369
_journal_page_last               373
_journal_paper_doi               10.1016/j.jssc.2015.07.038
_journal_volume                  230
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Bi7 Cu1 O16 V2'
_chemical_formula_sum            'Bi6.5 Cu0.5 O15.2 V2'
_chemical_formula_weight         1735.28
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.702(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2768(11)
_cell_length_b                   5.4513(2)
_cell_length_c                   11.055(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     674.9(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Xcaliber Oxford Diffraction'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4771
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    85.929
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'BLUE GREEN'
_exptl_crystal_density_diffrn    8.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'PLATE LIKE'
_exptl_crystal_F_000             1397
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         8.111
_refine_diff_density_min         -4.344
_refine_diff_density_rms         0.955
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.06
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+12.2608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                1392
_reflns_number_total             1592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-230-369.cif
_cod_data_source_block           new
_cod_original_formula_sum        'Bi6.50 Cu0.50 O15.20 V2'
_cod_database_code               1561809