#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000387.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000387
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm035316v
_journal_year                    2004
_chemical_formula_sum            'Be2 F7 H4 Li2 N'
_chemical_formula_weight         182.94
_chemical_name_common            'Ammonium Lithium Pyrofluoroberyllate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.024(2)
_cell_length_b                   12.288(3)
_cell_length_c                   4.9371(7)
_cell_measurement_reflns_used    674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     608.1(2)
_computing_data_collection       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0022541
_diffrn_orient_matrix_UB_12      -0.0592046
_diffrn_orient_matrix_UB_13      0.0654915
_diffrn_orient_matrix_UB_21      0.0745119
_diffrn_orient_matrix_UB_22      -0.0744147
_diffrn_orient_matrix_UB_23      -0.0451804
_diffrn_orient_matrix_UB_31      0.1883311
_diffrn_orient_matrix_UB_32      0.0301503
_diffrn_orient_matrix_UB_33      0.0170914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2093
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_T_max  1.00319
_exptl_absorpt_correction_T_min  0.94374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV(Blessing, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         688
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                319
_reflns_number_total             688
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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      Pnma
_cod_original_formula_sum        'H4 Be2 F7 Li2 N'
_cod_database_code               4000387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1 Be -0.0980(4) 0.1328(4) 0.7136(10) 0.0273(10) Uani 1 1 d . . .
Li1 Li 0.1519(6) 0.0000(4) 0.7952(11) 0.0303(13) Uani 1 1 d . . .
F1 F 0.04465(19) 0.11885(17) 0.8102(5) 0.0468(7) Uani 1 1 d . . .
F2 F -0.18974(19) 0.05035(16) 0.8588(4) 0.0351(6) Uani 1 1 d . . .
F3 F -0.1089(2) 0.12028(16) 0.4086(4) 0.0453(6) Uani 1 1 d . . .
F4 F -0.1468(3) 0.25 0.7955(5) 0.0317(7) Uani 1 2 d S . .
N1 N 0.1377(5) 0.25 1.2695(10) 0.0379(11) Uani 1 2 d SD . .
H1 H 0.139(5) 0.25 1.088(4) 0.057 Uiso 1 2 d SD . .
H2 H 0.099(3) 0.187(2) 1.310(7) 0.057 Uiso 1 1 d D . .
H3 H 0.222(2) 0.25 1.314(10) 0.057 Uiso 1 2 d SD . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Be1 0.030(2) 0.025(3) 0.027(3) -0.004(2) -0.006(2) -0.001(2)
Li1 0.033(3) 0.030(3) 0.028(3) -0.002(2) 0.001(3) 0.006(3)
F1 0.0317(12) 0.0336(13) 0.0751(19) -0.0082(12) -0.0083(11) 0.0047(10)
F2 0.0381(12) 0.0359(12) 0.0313(12) 0.0110(9) -0.0056(9) -0.0123(10)
F3 0.0763(16) 0.0339(12) 0.0257(11) -0.0039(10) 0.0048(11) -0.0156(13)
F4 0.0320(15) 0.0275(15) 0.0357(18) 0 0.0036(14) 0
N1 0.040(3) 0.039(3) 0.034(3) 0 0.000(3) 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
