The Structure-Directing Properties of [VOF5]2-
Margaret E. Welk; Alexander J. Norquist; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 39 (2000) 3946–3947; doi:10.1021/ic000416d

data_4321347
_publ_section_title
;
 The Structure-Directing Properties of [VOF5]2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3946
_journal_page_last               3947
_journal_paper_doi               10.1021/ic000416d
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'hydro(solvato)thermal synthesis'
_chemical_formula_moiety         'C30 H32 Cu F10 N6 O2 V2'
_chemical_formula_sum            'C30 H32 Cu F10 N6 O2 V2'
_chemical_formula_weight         864.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.9860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1150(13)
_cell_length_b                   11.2960(8)
_cell_length_c                   18.7432(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3849.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SHELX97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       'Bruker Smart CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03502
_diffrn_reflns_av_sigmaI/netI    0.159
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24620
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      1.511(2)
_exptl_crystal_density_method    'flotation pycometry'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1740.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.686
_refine_ls_goodness_of_fit_ref   1.690
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                3002
_reflns_number_total             9410
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic000416d.cif
_cod_data_source_block           '_IC000416D.cif'
_cod_original_cell_volume        3849.3(4)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C30 H32 Cu F10 N6 O2 V2 '
_cod_database_code               4321347