Hexa-μ-nitrato-μ~4~-oxo-tetraberyllium
Haley, Martin J.; Wallwork, Stephen C.; Duffin, Bryan; Logan, Norman; Addison, C. Clifford; Acta Crystallographica Section C 53 (1997) 829–830; doi:10.1107/S010827019700303X

data_2006315
_publ_section_title
;
 Hexa-\m-nitrato-\m~4~-oxo-tetraberyllium
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              829
_journal_page_last               830
_journal_paper_doi               10.1107/S010827019700303X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Be4 N6 O19'
_chemical_formula_weight         424.1
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.025(2)
_cell_length_b                   14.025(2)
_cell_length_c                   14.025(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      20
_cell_volume                     2758.7(7)
_computing_cell_refinement       'Hilger & Watts diffractometer software'
_computing_data_collection       'Hilger & Watts diffractometer software'
_computing_data_reduction        'MANTAP (King, 1973)'
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce, 1996)
;
_computing_publication_material  'local programs'
_computing_structure_refinement
;
CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'MULTAN (Germain, Main & Woolfson, 1971)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Hilger & Watts 4-circle diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  'not recorded'
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3183
_diffrn_reflns_theta_max         75.5
_diffrn_reflns_theta_min         5.4
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.01
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.04
_exptl_crystal_density_meas      2.00(10)
_exptl_crystal_density_method
;
flotation in tetrabromoethane/tetrachloroethane
;
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_number_parameters     88
_refine_ls_number_reflns         748
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         0.00025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
5-term Chebychev polynomial (Carruthers & Watkin, 1979)
 coefficients 0.944, -2.56, -0.324, -1.34, -0.145
;
_refine_ls_wR_factor_obs         .025
_reflns_number_observed          748
_reflns_number_total             992
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            jz1166.cif
_cod_data_source_block           bbn
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item and removing spaces from
 the _atom_type_symbol data values.

 Antanas Vaitkus,
 2018-03-23

The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2759.0(10)
_cod_original_sg_symbol_H-M      'P a-3'
_cod_database_code               2006315