Synthetic strategies for new vanadium oxyfluorides containing novel building blocks: structures of V(iv) and V(v) containing Sr4V3O5F13, Pb7V4O8F18, Pb2VO2F5, and Pb2VOF6
Yeon, Jeongho; Felder, Justin B.; Smith, Mark D.; Morrison, Gregory; zur Loye, Hans-Conrad; CrystEngComm 17 (2015) 8428–; doi:10.1039/C5CE01464F

data_7221865
_publ_section_title
;
 Synthetic strategies for new vanadium oxyfluorides containing novel
 building blocks: structures of V(iv) and V(v) containing Sr4V3O5F13,
 Pb7V4O8F18, Pb2VO2F5, and Pb2VOF6
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8428
_journal_paper_doi               10.1039/C5CE01464F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'F5 O2 Pb2 V'
_chemical_formula_sum            'F5 O2 Pb2 V'
_chemical_formula_weight         592.32
_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'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                101.2337(12)
_cell_angle_beta                 108.9953(13)
_cell_angle_gamma                110.6249(12)
_cell_formula_units_Z            2
_cell_length_a                   5.6675(5)
_cell_length_b                   7.3492(6)
_cell_length_c                   8.3152(7)
_cell_measurement_reflns_used    7922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.323
_cell_measurement_theta_min      2.765
_cell_volume                     287.14(4)
_computing_cell_refinement       'SAINT Version 8.34a (Bruker, 2014)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT Version 8.34a (Bruker, 2014)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10075
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        36.300
_diffrn_reflns_theta_max         36.346
_diffrn_reflns_theta_min         2.765
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    60.126
_exptl_absorpt_correction_T_max  0.0789
_exptl_absorpt_correction_T_min  0.0231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2014/4 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.851
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.627
_refine_diff_density_min         -3.972
_refine_diff_density_rms         0.565
_refine_ls_extinction_coef       0.0150(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0099P)^2^+7.9546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2649
_reflns_number_total             2785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01464f1.cif
_cod_data_source_block           Pb2VO2F5
_cod_depositor_comments
'Adding full bibliography for 7221863--7221866.cif.'
_cod_database_code               7221865
_shelx_estimated_absorpt_t_min   0.065
_shelx_estimated_absorpt_t_max   0.153