YF[MoO4] and YCl[MoO4]: Two Halide Derivatives of Yttriumortho-Oxomolybdate: Syntheses, Structures, and Luminescence Properties
Thomas Schleid; Sabine Strobel; Peter K. Dorhout; Peter Nockemann; Koen Binnemans; Ingo Hartenbach; Inorganic Chemistry 47 (2008) 3728–3735; doi:10.1021/ic702350p

data_4304779
_publ_section_title
;
YF[MoO4] and YCl[MoO4]: Two Halide Derivatives of
Yttriumortho-Oxomolybdate: Syntheses, Structures, and Luminescence
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3728
_journal_page_last               3735
_journal_paper_doi               10.1021/ic702350p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'F Mo O4 Y'
_chemical_formula_weight         267.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.851(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1962(2)
_cell_length_b                   12.2514(7)
_cell_length_c                   6.6330(3)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.02
_cell_volume                     389.12(3)
_computing_cell_refinement       'Denzo (W. Minor & Z. Otwinowski)'
_computing_data_collection       'Nonius Collect-Software'
_computing_data_reduction        'Denzo (W. Minor & Z. Otwinowski) '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'four-circle, ccd-detector'
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8784
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    17.970
_exptl_absorpt_correction_T_max  0.6385
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'programs X-SHAPE and HABITUS by w. Herrendorf, Univ. Giessen, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'bulky transparent'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.728
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.102(2)
_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   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0192P)^2^+1.0136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                930
_reflns_number_total             956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702350p-file013.cif
_cod_data_source_block           c:\crystal\x-red\yfmoo4
_cod_original_cell_volume        389.121(34)
_cod_database_code               4304779