#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010018.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_2010018
loop_
_publ_author_name
'Norman C. Baenziger'
'Larry Grout'
'Lee S. Martinson'
'John W. Schweitzer'
_publ_contact_author
; Norman C. Baenziger
  Department of Chemistry,
  University of Iowa,
  Iowa City,
  Iowa 52242,
  USA
;
_publ_section_title
;
 BaCoS~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1375
_journal_page_last               1377
_journal_paper_doi               10.1107/S0108270194003707
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Ba Co S2'
_chemical_formula_weight         260.40
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.43(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.573(3)
_cell_length_b                   8.937(2)
_cell_length_c                   4.570(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      20
_cell_volume                     186.77(15)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP/MolEN (Enraf Nonius)'
_computing_molecular_graphics    'SDP/MolEN (Enraf Nonius)'
_computing_publication_material  'SDP/MolEN (Enraf Nonius)'
_computing_structure_refinement  'SDP/MolEN (Enraf Nonius)'
_computing_structure_solution    'SDP/MolEN (Enraf Nonius)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'profile data from \q-2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1316
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <0.4
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.79
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type
' analytical method of Templeton & Templeton (1973)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.632
_exptl_crystal_description       'square platelet'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.3
_refine_diff_density_min         -1.2
_refine_ls_extinction_coef       5.0E-7(1)
_refine_ls_extinction_method     'correction = F~c~[1/(1+gI~c~)]'
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_number_parameters     35
_refine_ls_number_reflns         285
_refine_ls_R_factor_obs          0.021
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.01F)^2^+ 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.025
_reflns_number_observed          292
_reflns_number_total             358
_reflns_observed_criterion       I>3\s
_cod_data_source_file            br1068.cif
_cod_data_source_block           bacos2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)+(0.01F)^2^+
1.0]' 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)+(0.01F)^2^+ 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        186.8(2)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'Ba1 Co1 S2'
_cod_database_code               2010018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.0154(2) 0.0092(3) 0.0154(2) 0.0 -0.0011(2) 0.0
Co 0.0204(5) 0.0062(6) 0.0203(5) 0.0 -0.0018(5) 0.0
S(1) 0.0180(8) 0.0070(10) 0.0183(8) 0.0 -0.0011(8) 0.0
S(2) 0.0370(10) 0.0180(10) 0.0370(10) 0.0 -0.0130(10) 0.0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.7500 0.19760(10) 0.7500 0.0133(11)
Co 0.7500 0.5938(2) 0.7500 0.0157(3)
S(1) 0.7500 0.8490(3) 0.7500 0.0146(5)
S(2) 0.7500 0.5000 0.2500 0.0305(6)
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_2
_geom_angle_site_symmetry_3
_geom_angle
Co Ba S(1) 1_555 1_555 1_545 180.00
Co Ba S(1) 2_464 1_555 1_545 120.07(7)
Co Ba S(1) 2_465 1_555 1_545 119.88(7)
Co Ba S(1) 2_564 1_555 1_545 119.08(7)
Co Ba S(1) 2_565 1_555 1_545 120.06(7)
S(1) Ba S(1) 1_545 1_555 2_464 82.63(4)
S(1) Ba S(1) 1_545 1_555 2_465 82.68(4)
S(1) Ba S(1) 1_545 1_555 2_564 82.68(4)
S(1) Ba S(1) 1_545 1_555 2_565 82.63(4)
S(1) Ba S(1) 2_464 1_555 2_465 89.03(9)
S(1) Ba S(1) 2_464 1_555 2_564 89.10(9)
S(1) Ba S(1) 2_464 1_555 2_565 165.26(4)
S(1) Ba S(1) 2_465 1_555 2_564 165.37(6)
S(1) Ba S(1) 2_465 1_555 2_565 89.10(9)
S(1) Ba S(1) 2_564 1_555 2_565 89.03(9)
Ba Co S(2) 1_555 1_555 1_555 69.85(9)
Ba Co S(2) 1_555 1_555 1_556 69.85(9)
Ba Co S(2) 1_555 1_555 2_465 69.87(8)
Ba Co S(2) 1_555 1_555 2_565 69.87(8)
S(1) Co S(2) 1_555 1_555 2_465 110.13(3)
S(1) Co S(2) 1_555 1_555 2_565 110.13(3)
S(2) Co S(2) 1_555 1_555 1_556 139.71(6)
S(2) Co S(2) 1_555 1_555 2_465 83.57(2)
S(2) Co S(2) 1_555 1_555 2_565 82.81(2)
S(2) Co S(2) 1_556 1_555 2_465 82.81(2)
S(2) Co S(2) 1_556 1_555 2_565 83.57(2)
S(2) Co S(2) 2_465 1_555 2_565 139.73(6)
Ba S(1) Co 1_565 1_555 1_565 180.0
Ba S(1) Ba 1_565 1_555 2_464 97.37(4)
Ba S(1) Ba 1_565 1_555 2_465 97.31(4)
Ba S(1) Ba 1_565 1_555 2_564 97.31(4)
Ba S(1) Ba 1_565 1_555 2_565 97.37(4)
Co S(1) Ba 1_555 1_555 2_464 82.63(4)
Co S(1) Ba 1_555 1_555 2_465 82.68(4)
Co S(1) Ba 1_555 1_555 2_564 82.68(4)
Co S(1) Ba 1_555 1_555 2_565 82.63(4)
Ba S(1) Ba 2_464 1_555 2_465 89.030(10)
Ba S(1) Ba 2_464 1_555 2_564 89.100(10)
Ba S(1) Ba 2_464 1_555 2_565 165.26(8)
Ba S(1) Ba 2_465 1_555 2_564 165.27(8)
Ba S(1) Ba 2_465 1_555 2_565 89.100(10)
Ba S(1) Ba 2_564 1_555 2_565 89.030(10)
Co S(2) Co 1_554 1_555 1_555 139.71(4)
Co S(2) Co 1_554 1_555 2_464 97.190(10)
Co S(2) Co 1_554 1_555 2_564 96.430(10)
Co S(2) Co 1_555 1_555 2_464 96.430(10)
Co S(2) Co 1_555 1_555 2_564 97.190(10)
Co S(2) Co 2_464 1_555 2_564 139.73(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba Co 1_555 1_555 3.5410(10)
Ba S(1) 1_555 1_545 3.115(2)
Ba S(1) 1_555 2_464 3.247(3)
Ba S(1) 1_555 2_465 3.271(3)
Ba S(1) 1_555 2_564 3.271(3)
Ba S(1) 1_555 2_565 3.247(3)
Co S(1) 1_555 1_555 2.281(3)
Co S(2) 1_555 1_555 2.4340(10)
Co S(2) 1_555 1_556 2.4340(10)
Co S(2) 1_555 2_465 2.4350(10)
Co S(2) 1_555 2_565 2.4350(10)
