#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003326.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003326
loop_
_publ_author_name
'Smith, R. W.'
_publ_section_title
;
 Cs₂Ga₂O(BO₃)₂
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              547
_journal_page_last               549
_journal_paper_doi               10.1107/S0108270194009418
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'B2 Cs2 Ga2 O7'
_chemical_formula_weight         538.87
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 103.82(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.889(1)
_cell_length_b                   7.998(1)
_cell_length_c                   12.237(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     844.79(16)
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2790
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.795
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.236
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.17
_refine_diff_density_min         -4.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.53
_refine_ls_hydrogen_treatment    'No H atoms'
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2002
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(Fₒ)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          2002
_reflns_number_total             2470
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            br1078.cif
_cod_data_source_block           br1078a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        844.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003326
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cs(1) .0694(1) .1200(1) .1525(1) 0.0215(4)
Cs(2) .5345(1) .1227(1) .6309(1) 0.0210(4)
Ga(1) .8398(1) .1118(1) .3869(1) 0.0133(5)
Ga(2) .3138(1) .0630(1) .8694(1) 0.0141(5)
B(1) .649(1) .111(1) .922(1) 0.013(4)
B(2) .169(1) .143(1) .435(1) 0.015(4)
O(1) .517(1) .016(1) .877(1) 0.016(3)
O(2) .741(1) .078(1) .027(1) 0.019(4)
O(3) .691(1) .227(1) .855(1) 0.024(4)
O(4) .027(1) .221(1) .406(1) 0.018(4)
O(5) .296(1) .219(1) .411(1) 0.018(4)
O(6) .809(1) .010(1) .514(1) 0.023(4)
O(7) .189(1) .031(1) .732(1) 0.020(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(3) Ga(1) O(4) 2_554 1_655 106.2(4) yes
O(3) Ga(1) O(6) 2_554 . 104.4(4) yes
O(3) Ga(1) O(7) 2_554 3_656 108.4(3) yes
O(4) Ga(1) O(6) 1_655 . 114.4(3) yes
O(4) Ga(1) O(7) 1_655 3_656 110.5(3) yes
O(6) Ga(1) O(7) . 3_656 112.4(4) yes
O(1) Ga(2) O(2) . 3_656 104.9(3) yes
O(1) Ga(2) O(5) . 2 109.4(3) yes
O(1) Ga(2) O(7) . . 113.8(3) yes
O(2) Ga(2) O(5) 3_656 2 109.6(3) yes
O(2) Ga(2) O(7) 3_656 . 110.4(3) yes
O(5) Ga(2) O(7) 2 . 108.6(3) yes
O(1) B(1) O(2) . 1_556 121.0(10) yes
O(2) B(1) O(3) 1_556 . 121.0(10) yes
O(3) B(1) O(1) . . 118.0(10) yes
O(4) B(2) O(5) . . 119.0(10) yes
O(5) B(2) O(6) . 3_656 118.0(10) yes
O(6) B(2) O(4) 3_656 . 123.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs(1) O(2) 1_455 2.975(7) yes
Cs(1) O(2) 3_655 3.456(8) yes
Cs(1) O(4) . 3.316(8) yes
Cs(1) O(4) 4_545 3.337(8) yes
Cs(1) O(4) 2_554 3.210(8) yes
Cs(1) O(5) . 3.410(7) yes
Cs(1) O(7) 2_554 3.063(8) yes
Cs(1) O(7) 3_556 3.204(8) yes
Cs(2) O(1) . 3.173(7) yes
Cs(2) O(1) 4_656 3.178(8) yes
Cs(2) O(2) 2 3.439(8) yes
Cs(2) O(3) . 2.885(7) yes
Cs(2) O(5) . 3.102(7) yes
Cs(2) O(5) 3_656 3.221(8) yes
Cs(2) O(6) . 3.241(8) yes
Cs(2) O(6) 3_656 3.321(8) yes
Ga(1) O(3) 2_554 1.824(7) yes
Ga(1) O(4) 1_655 1.842(7) yes
Ga(1) O(6) . 1.830(8) yes
Ga(1) O(7) 3_656 1.822(7) yes
Ga(2) O(1) . 1.827(7) yes
Ga(2) O(2) 3_656 1.847(8) yes
Ga(2) O(5) 2 1.836(8) yes
Ga(2) O(7) . 1.794(7) yes
B(1) O(1) . 1.390(10) yes
B(1) O(2) 1_556 1.370(10) yes
B(1) O(3) . 1.350(10) yes
B(2) O(4) . 1.380(10) yes
B(2) O(5) . 1.370(10) yes
B(2) O(6) 3_656 1.360(10) yes
