Structure of incommensurate ammonium tetrafluoroberyllate studied by structure refinements and the maximum entropy method
Palatinus, Lukáš; Amami, Mongi; van Smaalen, Sander; Acta Crystallographica Section B 60 (2004) 127–137; doi:10.1107/S0108768104000874

data_2102484
_publ_section_title
;
 Structure of incommensurate ammonium tetrafluoroberyllate studied by
 structure refinements and the maximum entropy method
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              127
_journal_page_last               137
_journal_paper_doi               10.1107/S0108768104000874
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     '(NH4)2 BeF4'
_chemical_formula_sum            'Be F4 H8 N2'
_chemical_formula_weight         121.1
_chemical_name_systematic        ' ammonium tetrafluoroberyllate'
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5284(12)
_cell_length_b                   5.8848(9)
_cell_length_c                   10.436(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      14.7
_cell_volume                     462.35(14)
_computing_cell_refinement       'DIF4 (Eichhorn, 1993)'
_computing_data_collection       'DIF4 (Eichhorn, 1993)'
_computing_molecular_graphics    '(Diamond 2.1c, Brandenburg, 1999)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Huber four-circle diffractometer'
_diffrn_measurement_method       'profile data with \w-scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'Hasylab, DESY, Hamburg'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4109
_diffrn_reflns_theta_full        39.19
_diffrn_reflns_theta_max         40.63
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7389(5)
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.05(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.99
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000036F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                2262
_reflns_number_total             3969
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5001.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'H8 Be1 F4 N2'
_cod_database_code               2102484
_cod_database_fobs_code          2102484