#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:03:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179823 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/19/7011988.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_7011988
loop_
_publ_author_name
'Gerrard, Lee A.'
'Weller, Mark T.'
_publ_section_title
;
 2-Dimensional sheet structures from linked metal fluoride tetrahedra
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4402
_journal_paper_doi               10.1039/b206469c
_journal_year                    2002
_chemical_formula_sum            'C H8 Be F4 Li N O'
_chemical_formula_weight         142.03
_chemical_name_common
'Methylammonium Lithiumtetrafluoroberyllate hydrate'
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-06-25T14:00:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.567(3)
_cell_length_b                   4.8493(10)
_cell_length_c                   9.974(2)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     597.4(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-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       '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      -0.144526
_diffrn_orient_matrix_UB_12      -0.727698E-1
_diffrn_orient_matrix_UB_13      -0.103301E-1
_diffrn_orient_matrix_UB_21      0.42897E-2
_diffrn_orient_matrix_UB_22      -0.26741E-2
_diffrn_orient_matrix_UB_23      -0.799208E-1
_diffrn_orient_matrix_UB_31      0.147021
_diffrn_orient_matrix_UB_32      -0.714424E-1
_diffrn_orient_matrix_UB_33      -0.78091E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3779
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.3
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.03278
_exptl_absorpt_correction_T_min  0.97772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0429
_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)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                745
_reflns_number_total             1047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206469c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Li1 Li 0.5040(3) 0.1843(8) 0.3524(4) 0.0251(9) Uani 1 1 d . . .
Be1 Be 0.6299(3) 0.3083(6) 0.6268(3) 0.0228(7) Uani 1 1 d . . .
F1 F 0.46566(10) -0.1814(3) 0.31322(12) 0.0246(4) Uani 1 1 d . . .
F2 F 0.62774(11) 0.1982(3) 0.48290(13) 0.0260(4) Uani 1 1 d . . .
F3 F 0.38438(11) 0.3743(3) 0.38024(13) 0.0287(4) Uani 1 1 d . . .
F4 F 0.73628(11) 0.2445(3) 0.72664(13) 0.0305(4) Uani 1 1 d . . .
N1 N 0.2720(2) 0.2216(5) 0.1047(2) 0.0263(5) Uani 1 1 d . . .
H1 H 0.281(3) 0.075(8) 0.152(3) 0.069(12) Uiso 1 1 d . . .
H2 H 0.284(2) 0.363(6) 0.160(3) 0.054(10) Uiso 1 1 d . . .
H3 H 0.324(3) 0.232(6) 0.057(3) 0.049(10) Uiso 1 1 d . . .
C1 C 0.1621(3) 0.2404(7) 0.0199(3) 0.0388(7) Uani 1 1 d . . .
H4 H 0.150(3) 0.098(7) -0.050(3) 0.069(11) Uiso 1 1 d . . .
H5 H 0.106(3) 0.237(7) 0.066(4) 0.078(13) Uiso 1 1 d . . .
H6 H 0.161(2) 0.396(7) -0.043(3) 0.067(10) Uiso 1 1 d . . .
O1 O 0.9535(2) 0.2242(5) 0.2542(3) 0.0595(8) Uani 1 1 d . . .
H7 H 0.892(4) 0.241(9) 0.232(5) 0.096(17) Uiso 1 1 d . . .
H8 H 0.983(3) 0.384(9) 0.256(4) 0.084(13) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0005 0.0002 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 Li1 F2 119.1(2) . . ?
F3 Li1 F1 108.9(2) . . ?
F2 Li1 F1 109.7(2) . . ?
F3 Li1 F1 105.4(2) . 2_655 ?
F2 Li1 F1 109.2(2) . 2_655 ?
F1 Li1 F1 103.46(18) . 2_655 ?
F3 Li1 Be1 84.33(16) . 3_656 ?
F2 Li1 Be1 113.52(17) . 3_656 ?
F1 Li1 Be1 27.64(10) . 3_656 ?
F1 Li1 Be1 123.58(18) 2_655 3_656 ?
F3 Li1 Be1 94.09(16) . . ?
F2 Li1 Be1 25.61(10) . . ?
F1 Li1 Be1 117.48(18) . . ?
F1 Li1 Be1 125.61(19) 2_655 . ?
Be1 Li1 Be1 108.29(14) 3_656 . ?
F3 Li1 Be1 132.46(19) . 4_565 ?
F2 Li1 Be1 92.12(17) . 4_565 ?
F1 Li1 Be1 90.36(15) . 4_565 ?
F1 Li1 Be1 27.14(10) 2_655 4_565 ?
Be1 Li1 Be1 116.88(16) 3_656 4_565 ?
Be1 Li1 Be1 115.35(16) . 4_565 ?
F3 Li1 Be1 24.67(10) . 3_666 ?
F2 Li1 Be1 109.42(17) . 3_666 ?
F1 Li1 Be1 131.8(2) . 3_666 ?
F1 Li1 Be1 89.08(15) 2_655 3_666 ?
Be1 Li1 Be1 108.84(17) 3_656 3_666 ?
Be1 Li1 Be1 88.89(13) . 3_666 ?
Be1 Li1 Be1 115.08(15) 4_565 3_666 ?
F3 Li1 Li1 123.8(2) . 2_645 ?
F2 Li1 Li1 114.1(2) . 2_645 ?
F1 Li1 Li1 32.50(5) . 2_645 ?
F1 Li1 Li1 71.67(18) 2_655 2_645 ?
Be1 Li1 Li1 58.24(10) 3_656 2_645 ?
Be1 Li1 Li1 134.55(17) . 2_645 ?
Be1 Li1 Li1 58.64(15) 4_565 2_645 ?
Be1 Li1 Li1 136.1(2) 3_666 2_645 ?
F3 Li1 Li1 77.42(14) . 2_655 ?
F2 Li1 Li1 110.64(19) . 2_655 ?
F1 Li1 Li1 128.3(2) . 2_655 ?
F1 Li1 Li1 32.15(13) 2_655 2_655 ?
Be1 Li1 Li1 135.7(2) 3_656 2_655 ?
Be1 Li1 Li1 112.94(15) . 2_655 ?
Be1 Li1 Li1 57.40(14) 4_565 2_655 ?
Be1 Li1 Li1 57.69(10) 3_666 2_655 ?
Li1 Li1 Li1 100.3(2) 2_645 2_655 ?
F3 Li1 Li1 88.67(18) . 3_656 ?
F2 Li1 Li1 64.50(14) . 3_656 ?
F1 Li1 Li1 68.85(14) . 3_656 ?
F1 Li1 Li1 165.8(3) 2_655 3_656 ?
Be1 Li1 Li1 54.25(12) 3_656 3_656 ?
Be1 Li1 Li1 54.04(12) . 3_656 ?
Be1 Li1 Li1 138.7(2) 4_565 3_656 ?
Be1 Li1 Li1 104.99(18) 3_666 3_656 ?
Li1 Li1 Li1 98.68(12) 2_645 3_656 ?
Li1 Li1 Li1 160.6(2) 2_655 3_656 ?
F2 Be1 F4 113.6(2) . . ?
F2 Be1 F3 108.84(19) . 3_666 ?
F4 Be1 F3 107.94(19) . 3_666 ?
F2 Be1 F1 109.9(2) . 3_656 ?
F4 Be1 F1 108.02(19) . 3_656 ?
F3 Be1 F1 108.5(2) 3_666 3_656 ?
F2 Be1 Li1 82.61(15) . 3_656 ?
F4 Be1 Li1 103.28(16) . 3_656 ?
F3 Be1 Li1 138.1(2) 3_666 3_656 ?
F1 Be1 Li1 33.50(11) 3_656 3_656 ?
F2 Be1 Li1 31.31(12) . . ?
F4 Be1 Li1 143.85(19) . . ?
F3 Be1 Li1 97.00(16) 3_666 . ?
F1 Be1 Li1 87.50(15) 3_656 . ?
Li1 Be1 Li1 71.71(14) 3_656 . ?
F2 Be1 Li1 142.54(19) . 4_566 ?
F4 Be1 Li1 91.87(15) . 4_566 ?
F3 Be1 Li1 87.07(16) 3_666 4_566 ?
F1 Be1 Li1 33.23(11) 3_656 4_566 ?
Li1 Be1 Li1 64.37(11) 3_656 4_566 ?
Li1 Be1 Li1 115.66(16) . 4_566 ?
F2 Be1 Li1 115.93(17) . 3_666 ?
F4 Be1 Li1 123.24(18) . 3_666 ?
F3 Be1 Li1 29.49(11) 3_666 3_666 ?
F1 Be1 Li1 79.41(15) 3_656 3_666 ?
Li1 Be1 Li1 108.84(17) 3_656 3_666 ?
Li1 Be1 Li1 91.11(13) . 3_666 ?
Li1 Be1 Li1 63.66(11) 4_566 3_666 ?
Be1 F1 Li1 118.86(18) 3_656 . ?
Be1 F1 Li1 119.64(18) 3_656 2_645 ?
Li1 F1 Li1 115.35(15) . 2_645 ?
Be1 F2 Li1 123.08(19) . . ?
Be1 F3 Li1 125.84(19) 3_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 F3 1.828(4) . ?
Li1 F2 1.836(4) . ?
Li1 F1 1.860(4) . ?
Li1 F1 1.878(4) 2_655 ?
Li1 Be1 2.952(5) 3_656 ?
Li1 Be1 2.960(5) . ?
Li1 Be1 2.979(5) 4_565 ?
Li1 Be1 3.010(5) 3_666 ?
Li1 Li1 3.159(5) 2_645 ?
Li1 Li1 3.159(5) 2_655 ?
Li1 Li1 3.463(7) 3_656 ?
Be1 F2 1.527(3) . ?
Be1 F4 1.543(3) . ?
Be1 F3 1.550(3) 3_666 ?
Be1 F1 1.564(4) 3_656 ?
Be1 Li1 2.952(5) 3_656 ?
Be1 Li1 2.979(5) 4_566 ?
Be1 Li1 3.010(5) 3_666 ?
F1 Be1 1.564(4) 3_656 ?
F1 Li1 1.878(4) 2_645 ?
F3 Be1 1.550(3) 3_666 ?
N1 C1 1.483(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F4 0.85(4) 2.00(4) 2.831(3) 164(3) 3_656
N1 H2 F4 0.88(3) 2.25(3) 3.099(3) 163(3) 3_666
N1 H2 F3 0.88(3) 2.32(3) 2.943(3) 128(2) .
N1 H3 F3 0.88(4) 2.10(4) 2.897(3) 149(3) 4_565
N1 H3 F1 0.88(4) 2.75(3) 3.281(3) 120(2) 2_655
O1 H7 F4 0.77(5) 1.95(5) 2.697(3) 164(5) 4_565
O1 H8 O1 0.86(4) 1.84(4) 2.699(2) 176(4) 2_755
