Triclinic Mg~2~B~2~O~5~
Guo, G.-C.; Cheng, W.-D.; Chen, J.-T.; Huang, J.-S.; Zhang, Q.-E.; Acta Crystallographica Section C 51 (1995) 351–353; doi:10.1107/S0108270194009303

data_2003243
_publ_section_title
;
 Triclinic Mg~2~B~2~O~5~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              351
_journal_page_last               353
_journal_paper_doi               10.1107/S0108270194009303
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'B2 Mg2 O5'
_chemical_formula_weight         150.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.29(5)
_cell_angle_beta                 92.23(4)
_cell_angle_gamma                104.30(5)
_cell_formula_units_Z            2
_cell_length_a                   6.149(3)
_cell_length_b                   9.221(8)
_cell_length_c                   3.121(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     171.33(18)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2276
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        -1.0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.91
_exptl_crystal_description       Rectangular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1944
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1944
_reflns_number_total             2133
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1079.cif
_cod_data_source_block           br1079_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        171.4(2)
_cod_database_code               2003243