#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/90/4329009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4329009
loop_
_publ_author_name
'Jing Zhao'
'R. K. Li'
_publ_section_title
;
 Ba2(BO3)1-x(CO3)xCl1+x: A Mixed Borate and Carbonate Chloride
 Crystallized from High-Temperature Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4568
_journal_page_last               4571
_journal_paper_doi               10.1021/ic3005135
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C0.1 B0.9 Ba2 Cl1.1 O3'
_chemical_formula_weight         372.60
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-10-30 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.4708(8)
_cell_length_b                   5.4708(8)
_cell_length_c                   10.640(2)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      30.8833
_cell_measurement_theta_min      3.8303
_cell_volume                     275.79(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3151
_diffrn_reflns_theta_full        30.88
_diffrn_reflns_theta_max         30.88
_diffrn_reflns_theta_min         3.83
_diffrn_standards_number         377
_exptl_absorpt_coefficient_mu    14.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.487
_exptl_crystal_description       Block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.1330
_exptl_crystal_size_mid          0.1120
_exptl_crystal_size_min          0.0820
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.0154(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0073P)²+1.6824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                367
_reflns_number_total             377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3005135_si_001.cif
_cod_data_source_block           Ba2(BO3)1-x(CO3)xCl1+x
_cod_original_cell_volume        275.78(8)
_cod_original_formula_sum        'C0.10 B0.90 Ba2 Cl1.10 O3'
_cod_database_code               4329009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.666667 0.333333 0.92264(4) 0.00585(14) Uani 1 6 d S
Ba2 Ba 0.666667 0.333333 0.31624(4) 0.01210(15) Uani 1 6 d S
B1 B 0.0000 0.0000 0.1394(8) 0.0053(13) Uani 0.903(8) 6 d SP
C1 C 0.0000 0.0000 0.1394(8) 0.0053(13) Uani 0.097(8) 6 d SP
O1 O 0.8543(3) 0.7086(7) 0.1382(3) 0.0084(6) Uani 1 2 d S
Cl1 Cl 0.6667 0.3333 0.61710(19) 0.0184(4) Uani 1 6 d S
Cl2 Cl 0.0000 0.0000 0.5000 0.017(5) Uani 0.194(15) 12 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ba1 O1 66.25(13) 8_556 9_546
O1 Ba1 O1 50.21(13) 8_556 7_766
O1 Ba1 O1 114.90(5) 9_546 7_766
O1 Ba1 O1 114.90(5) 8_556 9_656
O1 Ba1 O1 152.21(13) 9_546 9_656
O1 Ba1 O1 66.25(13) 7_766 9_656
O1 Ba1 O1 114.90(5) 8_556 7_666
O1 Ba1 O1 50.21(13) 9_546 7_666
O1 Ba1 O1 152.21(13) 7_766 7_666
O1 Ba1 O1 114.90(5) 9_656 7_666
O1 Ba1 O1 152.21(13) 8_556 8_566
O1 Ba1 O1 114.90(5) 9_546 8_566
O1 Ba1 O1 114.90(5) 7_766 8_566
O1 Ba1 O1 50.21(13) 9_656 8_566
O1 Ba1 O1 66.25(13) 7_666 8_566
O1 Ba1 O1 69.18(11) 8_556 3_666
O1 Ba1 O1 102.98(6) 9_546 3_666
O1 Ba1 O1 69.18(11) 7_766 3_666
O1 Ba1 O1 102.98(6) 9_656 3_666
O1 Ba1 O1 132.45(3) 7_666 3_666
O1 Ba1 O1 132.45(3) 8_566 3_666
O1 Ba1 O1 132.45(3) 8_556 1_556
O1 Ba1 O1 132.45(3) 9_546 1_556
O1 Ba1 O1 102.98(6) 7_766 1_556
O1 Ba1 O1 69.18(11) 9_656 1_556
O1 Ba1 O1 102.98(6) 7_666 1_556
O1 Ba1 O1 69.18(11) 8_566 1_556
O1 Ba1 O1 64.10(10) 3_666 1_556
O1 Ba1 O1 102.98(7) 8_556 2_656
O1 Ba1 O1 69.18(11) 9_546 2_656
O1 Ba1 O1 132.45(3) 7_766 2_656
O1 Ba1 O1 132.45(3) 9_656 2_656
O1 Ba1 O1 69.18(11) 7_666 2_656
O1 Ba1 O1 102.98(6) 8_566 2_656
O1 Ba1 O1 64.10(10) 3_666 2_656
O1 Ba1 O1 64.10(10) 1_556 2_656
O1 Ba1 C1 25.26(7) 8_556 7_656
O1 Ba1 C1 91.27(7) 9_546 7_656
O1 Ba1 C1 25.26(7) 7_766 7_656
O1 Ba1 C1 91.27(7) 9_656 7_656
O1 Ba1 C1 137.86(11) 7_666 7_656
O1 Ba1 C1 137.86(11) 8_566 7_656
O1 Ba1 C1 64.01(16) 3_666 7_656
O1 Ba1 C1 117.49(12) 1_556 7_656
O1 Ba1 C1 117.49(12) 2_656 7_656
O1 Ba1 B1 25.26(7) 8_556 7_656
O1 Ba1 B1 91.27(7) 9_546 7_656
O1 Ba1 B1 25.26(7) 7_766 7_656
O1 Ba1 B1 91.27(7) 9_656 7_656
O1 Ba1 B1 137.86(11) 7_666 7_656
O1 Ba1 B1 137.86(11) 8_566 7_656
O1 Ba1 B1 64.01(16) 3_666 7_656
O1 Ba1 B1 117.49(12) 1_556 7_656
O1 Ba1 B1 117.49(12) 2_656 7_656
C1 Ba1 B1 0.0(3) 7_656 7_656
O1 Ba1 B1 91.27(7) 8_556 7_556
O1 Ba1 B1 25.26(7) 9_546 7_556
O1 Ba1 B1 137.86(11) 7_766 7_556
O1 Ba1 B1 137.86(11) 9_656 7_556
O1 Ba1 B1 25.26(7) 7_666 7_556
O1 Ba1 B1 91.27(7) 8_566 7_556
O1 Ba1 B1 117.49(12) 3_666 7_556
O1 Ba1 B1 117.49(12) 1_556 7_556
O1 Ba1 B1 64.01(16) 2_656 7_556
C1 Ba1 B1 115.93(10) 7_656 7_556
B1 Ba1 B1 115.93(10) 7_656 7_556
O1 Ba2 O1 72.68(11) 3_665 .
O1 Ba2 O1 72.68(11) 3_665 2_655
O1 Ba2 O1 72.68(11) . 2_655
O1 Ba2 Cl1 136.82(7) 3_665 .
O1 Ba2 Cl1 136.82(7) . .
O1 Ba2 Cl1 136.82(7) 2_655 .
O1 Ba2 Cl1 145.83(8) 3_665 7_666
O1 Ba2 Cl1 79.98(5) . 7_666
O1 Ba2 Cl1 79.98(5) 2_655 7_666
Cl1 Ba2 Cl1 77.34(4) . 7_666
O1 Ba2 Cl1 79.98(5) 3_665 7_766
O1 Ba2 Cl1 79.98(5) . 7_766
O1 Ba2 Cl1 145.83(8) 2_655 7_766
Cl1 Ba2 Cl1 77.34(4) . 7_766
Cl1 Ba2 Cl1 115.34(3) 7_666 7_766
O1 Ba2 Cl1 79.98(5) 3_665 7_656
O1 Ba2 Cl1 145.83(8) . 7_656
O1 Ba2 Cl1 79.98(5) 2_655 7_656
Cl1 Ba2 Cl1 77.34(4) . 7_656
Cl1 Ba2 Cl1 115.34(3) 7_666 7_656
Cl1 Ba2 Cl1 115.34(3) 7_766 7_656
O1 Ba2 Ba1 94.36(7) 3_665 7_666
O1 Ba2 Ba1 43.638(16) . 7_666
O1 Ba2 Ba1 43.638(17) 2_655 7_666
Cl1 Ba2 Ba1 128.823(10) . 7_666
Cl1 Ba2 Ba1 51.48(4) 7_666 7_666
Cl1 Ba2 Ba1 121.16(2) 7_766 7_666
Cl1 Ba2 Ba1 121.16(2) 7_656 7_666
O1 Ba2 Ba1 43.638(16) 3_665 7_656
O1 Ba2 Ba1 94.36(7) . 7_656
O1 Ba2 Ba1 43.638(16) 2_655 7_656
Cl1 Ba2 Ba1 128.822(10) . 7_656
Cl1 Ba2 Ba1 121.16(2) 7_666 7_656
Cl1 Ba2 Ba1 121.16(2) 7_766 7_656
Cl1 Ba2 Ba1 51.48(4) 7_656 7_656
Ba1 Ba2 Ba1 84.864(14) 7_666 7_656
O1 Ba2 Ba1 43.638(16) 3_665 7_766
O1 Ba2 Ba1 43.638(16) . 7_766
O1 Ba2 Ba1 94.36(7) 2_655 7_766
Cl1 Ba2 Ba1 128.822(10) . 7_766
Cl1 Ba2 Ba1 121.16(2) 7_666 7_766
Cl1 Ba2 Ba1 51.48(4) 7_766 7_766
Cl1 Ba2 Ba1 121.16(2) 7_656 7_766
Ba1 Ba2 Ba1 84.864(14) 7_666 7_766
Ba1 Ba2 Ba1 84.863(14) 7_656 7_766
O1 Ba2 Ba1 43.18(7) 3_665 1_554
O1 Ba2 Ba1 43.18(7) . 1_554
O1 Ba2 Ba1 43.18(7) 2_655 1_554
Cl1 Ba2 Ba1 180.0 . 1_554
Cl1 Ba2 Ba1 102.65(4) 7_666 1_554
Cl1 Ba2 Ba1 102.66(4) 7_766 1_554
Cl1 Ba2 Ba1 102.66(4) 7_656 1_554
Ba1 Ba2 Ba1 51.177(10) 7_666 1_554
Ba1 Ba2 Ba1 51.178(10) 7_656 1_554
Ba1 Ba2 Ba1 51.178(10) 7_766 1_554
O1 B1 O1 119.991(13) 1_445 2_655
O1 B1 O1 119.991(13) 1_445 3_565
O1 B1 O1 119.991(13) 2_655 3_565
O1 B1 Ba1 60.57(7) 1_445 7_556
O1 B1 Ba1 167.7(5) 2_655 7_556
O1 B1 Ba1 60.57(7) 3_565 7_556
O1 B1 Ba1 167.7(5) 1_445 7_666
O1 B1 Ba1 60.57(7) 2_655 7_666
O1 B1 Ba1 60.57(7) 3_565 7_666
Ba1 B1 Ba1 115.93(10) 7_556 7_666
O1 B1 Ba1 60.57(7) 1_445 7_656
O1 B1 Ba1 60.57(7) 2_655 7_656
O1 B1 Ba1 167.7(5) 3_565 7_656
Ba1 B1 Ba1 115.93(10) 7_556 7_656
Ba1 B1 Ba1 115.93(10) 7_666 7_656
C1 O1 B1 0.0(7) 1_665 1_665
C1 O1 Ba2 132.6(4) 1_665 .
B1 O1 Ba2 132.6(4) 1_665 .
C1 O1 Ba1 94.17(11) 1_665 7_666
B1 O1 Ba1 94.17(11) 1_665 7_666
Ba2 O1 Ba1 96.84(6) . 7_666
C1 O1 Ba1 94.17(11) 1_665 7_766
B1 O1 Ba1 94.17(11) 1_665 7_766
Ba2 O1 Ba1 96.84(6) . 7_766
Ba1 O1 Ba1 152.21(13) 7_666 7_766
C1 O1 Ba1 128.3(4) 1_665 1_554
B1 O1 Ba1 128.3(4) 1_665 1_554
Ba2 O1 Ba1 99.03(10) . 1_554
Ba1 O1 Ba1 77.02(6) 7_666 1_554
Ba1 O1 Ba1 77.02(6) 7_766 1_554
Ba2 Cl1 Ba2 102.66(4) . 7_666
Ba2 Cl1 Ba2 102.66(4) . 7_766
Ba2 Cl1 Ba2 115.34(3) 7_666 7_766
Ba2 Cl1 Ba2 102.66(4) . 7_656
Ba2 Cl1 Ba2 115.34(3) 7_666 7_656
Ba2 Cl1 Ba2 115.34(3) 7_766 7_656
Ba2 Cl1 Ba1 180.0 . .
Ba2 Cl1 Ba1 77.34(4) 7_666 .
Ba2 Cl1 Ba1 77.34(4) 7_766 .
Ba2 Cl1 Ba1 77.34(4) 7_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1 2.8179(9) 8_556
Ba1 O1 2.8179(9) 9_546
Ba1 O1 2.8179(9) 7_766
Ba1 O1 2.8179(9) 9_656
Ba1 O1 2.8179(9) 7_666
Ba1 O1 2.8179(9) 8_566
Ba1 O1 2.902(3) 3_666
Ba1 O1 2.902(3) 1_556
Ba1 O1 2.902(3) 2_656
Ba1 C1 3.2268(18) 7_656
Ba1 B1 3.2268(18) 7_656
Ba1 B1 3.2268(18) 7_556
Ba2 O1 2.598(3) 3_665
Ba2 O1 2.598(3) .
Ba2 O1 2.598(3) 2_655
Ba2 Cl1 3.201(2) .
Ba2 Cl1 3.2372(6) 7_666
Ba2 Cl1 3.2372(6) 7_766
Ba2 Cl1 3.2372(6) 7_656
Ba2 Ba1 4.0541(6) 7_666
Ba2 Ba1 4.0542(6) 7_656
Ba2 Ba1 4.0542(6) 7_766
Ba2 Ba1 4.1877(11) 1_554
B1 O1 1.381(3) 1_445
B1 O1 1.381(3) 2_655
B1 O1 1.381(3) 3_565
B1 Ba1 3.2267(18) 7_556
B1 Ba1 3.2267(18) 7_666
B1 Ba1 3.2268(18) 7_656
O1 C1 1.381(3) 1_665
O1 B1 1.381(3) 1_665
O1 Ba1 2.8178(9) 7_666
O1 Ba1 2.8179(9) 7_766
O1 Ba1 2.902(3) 1_554
Cl1 Ba2 3.2372(6) 7_666
Cl1 Ba2 3.2372(6) 7_766
Cl1 Ba2 3.2372(6) 7_656
