Synthesis, crystal structure and spectroscopic properties of a novel yttrium(iii) fluoride dimolybdate(vi): YFMo2O7.
Hartenbach, Ingo; Höppe, Henning A; Kazmierczak, Karolina; Schleid, Thomas; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14016–14021; doi:10.1039/c4dt01066c

data_7032421
_publ_section_title
;
 Synthesis, crystal structure and spectroscopic properties of a novel
 yttrium(iii) fluoride dimolybdate(vi): YFMo2O7.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14016
_journal_page_last               14021
_journal_paper_doi               10.1039/c4dt01066c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'F Mo2 O7 Y'
_chemical_formula_weight         411.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 90.511(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2609(2)
_cell_length_b                   6.5644(4)
_cell_length_c                   11.3523(7)
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     317.51(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7716
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    12.963
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.026
_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    4.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet-shaped
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.071(3)
_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   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.9780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                795
_reflns_number_total             797
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031789
_cod_data_source_file            c4dt01066c1.cif
_cod_data_source_block           c:\crystal\x-red32\yfmo2o7
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7032421