Dimensional Reduction: Synthesis and Structure of Layered Li~5~M(PO~4~)~2~F~2~ (M = V, Cr)
Yin, S.-C.; Herle, P. Subramanya; Higgins, A.; Taylor, N. J.; Makimura, Y.; Nazar, L. F.; Chemistry of Materials 18 (2006) 1745–1752; doi:10.1021/cm0513738

data_1101142
_publ_section_title
;
 Dimensional Reduction: Synthesis and Structure of Layered Li~5~M(PO~4~)~2~F~2~
 (M = V, Cr)
;
_journal_coden_ASTM              CMATEX
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1745
_journal_page_last               1752
_journal_paper_doi               10.1021/cm0513738
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'F2 Li5 O8 P2 V'
_chemical_formula_weight         313.58
_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                 90.019(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3589(4)
_cell_length_b                   10.7795(6)
_cell_length_c                   10.3836(6)
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      35.02
_cell_measurement_theta_min      3.20
_cell_volume                     711.75(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       Omega
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10013
_diffrn_reflns_theta_full        35.04
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   Integration
_exptl_absorpt_process_details   'Face-indexed analytical'
_exptl_crystal_colour            'Pale blue'
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle prism fragment'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0036(7)
_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   1.683
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.683
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                2824
_reflns_number_total             3094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0513738si20050624_045134.cif
_cod_data_source_block           v1150m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1101142