#------------------------------------------------------------------------------
#$Date: 2011-02-09 18:12:50 +0200 (Wed, 09 Feb 2011) $
#$Revision: 9233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4316058.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_4316058
loop_
_publ_author_name
'Lei Geng'
'Wen-Dan Cheng'
'Wei-Long Zhang'
'Chen-Sheng Lin'
'Hao Zhang'
'Ye-Yu Li'
'Zhang-Zhen He'
_publ_section_title
;
 BaM(BS3)S (M = Sb, Bi): Two New Thioborate Compounds with One-Dimensional
 Polymeric Chain Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6609
_journal_page_last               6615
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'B Ba Bi S4'
_chemical_formula_weight         485.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.604(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9890(17)
_cell_length_b                   6.2457(6)
_cell_length_c                   7.5591(9)
_cell_measurement_reflns_used    1059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.4928
_cell_volume                     693.20(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2669
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    32.074
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1986
_exptl_absorpt_correction_type   Multi-scan
_exptl_crystal_colour            'Orange yellow'
_exptl_crystal_density_diffrn    4.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.790
_refine_diff_density_min         -2.285
_refine_diff_density_rms         0.391
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+5.5693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                806
_reflns_number_total             859
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    ic100535q_si_001_2.cif
_[local]_cod_data_source_block   BaBi(BS3)S
_cod_original_cell_volume        693.19(13)
_cod_database_code               4316058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.45350(3) 0.0000 0.74270(6) 0.0144(2) Uani 1 2 d S . .
Ba1 Ba 0.31908(5) -0.5000 1.30774(9) 0.0134(2) Uani 1 2 d S . .
S1 S 0.3411(2) 0.0000 0.4503(4) 0.0159(6) Uani 1 2 d S . .
S2 S 0.4657(2) -0.5000 0.6805(4) 0.0153(7) Uani 1 2 d S . .
S3 S 0.35958(14) 0.2514(4) 1.9312(3) 0.0140(5) Uani 1 1 d . . .
B1 B 0.3969(9) -0.5000 1.8444(17) 0.010(3) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0155(3) 0.0178(3) 0.0096(3) 0.000 0.00177(19) 0.000
Ba1 0.0139(4) 0.0140(5) 0.0115(4) 0.000 0.0007(3) 0.000
S1 0.0240(14) 0.0115(16) 0.0095(14) 0.000 -0.0030(12) 0.000
S2 0.0183(15) 0.0200(17) 0.0077(14) 0.000 0.0028(12) 0.000
S3 0.0201(10) 0.0093(11) 0.0141(10) -0.0016(8) 0.0070(8) -0.0013(8)
B1 0.012(6) 0.013(7) 0.005(6) 0.000 0.004(5) 0.000
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'
S S 0.1246 0.1234 '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'
Bi Bi -4.1077 10.2566 '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
_geom_angle_publ_flag
S1 Bi1 S3 97.86(8) . 1_554 ?
S1 Bi1 S3 97.86(8) . 6_554 ?
S3 Bi1 S3 71.15(9) 1_554 6_554 ?
S1 Bi1 Ba1 54.88(8) . 7_547 ?
S3 Bi1 Ba1 54.76(5) 1_554 7_547 ?
S3 Bi1 Ba1 54.76(5) 6_554 7_547 ?
S2 Ba1 S2 57.85(9) 1_556 5_647 ?
S2 Ba1 S1 87.69(8) 1_556 7_547 ?
S2 Ba1 S1 145.54(8) 5_647 7_547 ?
S2 Ba1 S1 72.96(5) 1_556 1_556 ?
S2 Ba1 S1 87.53(6) 5_647 1_556 ?
S1 Ba1 S1 81.67(6) 7_547 1_556 ?
S2 Ba1 S1 72.96(5) 1_556 1_546 ?
S2 Ba1 S1 87.53(6) 5_647 1_546 ?
S1 Ba1 S1 81.67(6) 7_547 1_546 ?
S1 Ba1 S1 142.44(10) 1_556 1_546 ?
S2 Ba1 S3 144.70(5) 1_556 7_548 ?
S2 Ba1 S3 135.53(6) 5_647 7_548 ?
S1 Ba1 S3 72.73(6) 7_547 7_548 ?
S1 Ba1 S3 130.12(7) 1_556 7_548 ?
S1 Ba1 S3 75.29(7) 1_546 7_548 ?
S2 Ba1 S3 144.70(5) 1_556 4_548 ?
S2 Ba1 S3 135.53(6) 5_647 4_548 ?
S1 Ba1 S3 72.73(6) 7_547 4_548 ?
S1 Ba1 S3 75.29(6) 1_556 4_548 ?
S1 Ba1 S3 130.12(7) 1_546 4_548 ?
S3 Ba1 S3 56.65(8) 7_548 4_548 ?
S2 Ba1 S3 121.94(6) 1_556 1_544 ?
S2 Ba1 S3 71.07(6) 5_647 1_544 ?
S1 Ba1 S3 137.41(6) 7_547 1_544 ?
S1 Ba1 S3 133.03(7) 1_556 1_544 ?
S1 Ba1 S3 79.53(6) 1_546 1_544 ?
S3 Ba1 S3 65.66(6) 7_548 1_544 ?
S3 Ba1 S3 91.20(4) 4_548 1_544 ?
S2 Ba1 S3 121.94(6) 1_556 6_554 ?
S2 Ba1 S3 71.07(6) 5_647 6_554 ?
S1 Ba1 S3 137.41(6) 7_547 6_554 ?
S1 Ba1 S3 79.53(6) 1_556 6_554 ?
S1 Ba1 S3 133.03(7) 1_546 6_554 ?
S3 Ba1 S3 91.20(4) 7_548 6_554 ?
S3 Ba1 S3 65.66(6) 4_548 6_554 ?
S3 Ba1 S3 54.30(8) 1_544 6_554 ?
S2 Ba1 Bi1 125.91(6) 1_556 7_547 ?
S2 Ba1 Bi1 176.23(6) 5_647 7_547 ?
S1 Ba1 Bi1 38.22(5) 7_547 7_547 ?
S1 Ba1 Bi1 93.67(6) 1_556 7_547 ?
S1 Ba1 Bi1 93.67(6) 1_546 7_547 ?
S3 Ba1 Bi1 41.76(4) 7_548 7_547 ?
S3 Ba1 Bi1 41.76(4) 4_548 7_547 ?
S3 Ba1 Bi1 105.62(4) 1_544 7_547 ?
S3 Ba1 Bi1 105.62(4) 6_554 7_547 ?
Bi1 S1 Ba1 86.90(9) . 7_547 ?
Bi1 S1 Ba1 107.15(5) . 1_554 ?
Ba1 S1 Ba1 98.33(6) 7_547 1_554 ?
Bi1 S1 Ba1 107.15(5) . 1_564 ?
Ba1 S1 Ba1 98.33(6) 7_547 1_564 ?
Ba1 S1 Ba1 142.44(10) 1_554 1_564 ?
B1 S2 Ba1 102.9(4) 1_554 1_554 ?
B1 S2 Ba1 135.0(4) 1_554 5_647 ?
Ba1 S2 Ba1 122.15(9) 1_554 5_647 ?
B1 S3 Bi1 94.3(3) 1_565 1_556 ?
B1 S3 Ba1 118.8(4) 1_565 7_548 ?
Bi1 S3 Ba1 83.48(6) 1_556 7_548 ?
B1 S3 Ba1 91.8(4) 1_565 1_566 ?
Bi1 S3 Ba1 155.09(8) 1_556 1_566 ?
Ba1 S3 Ba1 114.34(6) 7_548 1_566 ?
S2 B1 S3 121.3(3) 1_556 1_545 ?
S2 B1 S3 121.3(3) 1_556 6 ?
S3 B1 S3 117.4(7) 1_545 6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 S1 2.495(3) . ?
Bi1 S3 2.699(2) 1_554 ?
Bi1 S3 2.699(2) 6_554 ?
Ba1 S2 3.206(3) 1_556 ?
Ba1 S2 3.209(3) 5_647 ?
Ba1 S1 3.298(3) 7_547 ?
Ba1 S1 3.2985(10) 1_556 ?
Ba1 S1 3.2985(10) 1_546 ?
Ba1 S3 3.310(2) 7_548 ?
Ba1 S3 3.310(2) 4_548 ?
Ba1 S3 3.402(2) 1_544 ?
Ba1 S3 3.402(2) 6_554 ?
S1 Ba1 3.298(3) 7_547 ?
S1 Ba1 3.2985(10) 1_554 ?
S1 Ba1 3.2985(10) 1_564 ?
S2 B1 1.765(12) 1_554 ?
S2 Ba1 3.206(3) 1_554 ?
S2 Ba1 3.209(3) 5_647 ?
S3 B1 1.817(7) 1_565 ?
S3 Bi1 2.699(2) 1_556 ?
S3 Ba1 3.310(2) 7_548 ?
S3 Ba1 3.402(2) 1_566 ?
B1 S2 1.765(12) 1_556 ?
B1 S3 1.817(7) 1_545 ?
B1 S3 1.817(7) 6 ?