Neutron structures of ammonium tetrafluoroberyllate
Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.; Acta Crystallographica Section B 55 (1999) 17–23; doi:10.1107/S010876819800737X

data_2002927
_publ_section_title
;
 Neutron structures of ammonium tetrafluoroberyllate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              17
_journal_page_last               23
_journal_paper_doi               10.1107/S010876819800737X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(N H4)2 Be F4'
_chemical_formula_sum            'Be F4 H8 N2'
_chemical_formula_weight         121.093
_chemical_name_systematic
;
ammonium tetrafluoroberyllate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.997(5)
_cell_length_b                   5.860(3)
_cell_length_c                   10.402(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    20
_cell_measurement_theta_max      27
_cell_measurement_theta_min      20
_cell_volume                     914.2(7)
_computing_cell_refinement       local
_computing_data_collection       local
_computing_data_reduction        local
_computing_structure_refinement  'UPALS (Lundgren, 1982)'
_diffrn_ambient_temperature      20
_diffrn_measurement_device       'beamline H6M, HFBR'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Be (002)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         reactor
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0462
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1516
_diffrn_reflns_theta_max         55
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       box
_exptl_crystal_size_max          4.0
_exptl_crystal_size_mid          3.9
_exptl_crystal_size_min          3.9
_refine_diff_density_max         '1 % of maximum'
_refine_diff_density_min         '1 % of maximum'
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_coef       510E1(10)
_refine_ls_extinction_method     'type I, isotropic'
_refine_ls_goodness_of_fit_all   1.0436
_refine_ls_goodness_of_fit_obs   1.0436
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         .01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0004F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0405
_refine_ls_wR_factor_obs         0.0405
_reflns_number_observed          1363
_reflns_number_total             1484
_reflns_observed_criterion       I>3\s
_cod_data_source_file            bk0051.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.0004F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        914.1(11)
_cod_database_code               2002927
_cod_database_fobs_code          2002927