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_7221866
_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         'F6 O Pb2 V'
_chemical_formula_sum            'F6 O Pb2 V'
_chemical_formula_weight         595.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 92.019(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.6675(4)
_cell_length_b                   15.7931(12)
_cell_length_c                   12.9995(9)
_cell_measurement_reflns_used    7192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.578
_cell_measurement_theta_min      2.580
_cell_volume                     1162.83(15)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.631 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.578
_diffrn_reflns_theta_min         2.579
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    59.401
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.801
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.405
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.406
_refine_ls_extinction_coef       0.00108(4)
_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   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0242P)^2^+9.5236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                1963
_reflns_number_total             2120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01464f1.cif
_cod_data_source_block           Pb2VOF6
_cod_depositor_comments
'Adding full bibliography for 7221863--7221866.cif.'
_cod_database_code               7221866
_shelx_estimated_absorpt_t_min   0.066
_shelx_estimated_absorpt_t_max   0.200