Synthesis and Structural Analysis of BaCrS2
Omar Fuentes; Chong Zheng; Catherine E. Check; Jianhua Zhang; Gerardo Chacon; Inorganic Chemistry 38 (1999) 1889–1893; doi:10.1021/ic980609p

data_4321901
_publ_contact_author_address
;    Department of Chemistry
     Northern Illinois University
     DeKalb, IL 60115
     USA
;
_publ_contact_author_email       zheng@cz2.chem.niu.edu
_publ_contact_author_fax         (815)7534802
_publ_contact_author_name        'Dr. Chong Zheng'
_publ_contact_author_phone       (815)7536871
_publ_section_title
;
 Synthesis and Structural Analysis of BaCrS2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1889
_journal_page_last               1893
_journal_paper_doi               10.1021/ic980609p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Ba Cr S2'
_chemical_formula_weight         253.46
_chemical_name_common            BaCrS2
_chemical_name_systematic
; 
 Barium Chromium Disulfide 
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2606(6)
_cell_length_b                   4.7944(7)
_cell_length_c                   9.4429(13)
_cell_measurement_reflns_used    224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      -23
_cell_volume                     192.89(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD  PLATFORM'
_diffrn_measurement_method       '\w scans'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1224
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.784
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.453679
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.362
_refine_ls_extinction_coef       0.0136(35)
_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_all   1.063
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0831
_refine_ls_wR_factor_obs         0.0808
_reflns_number_observed          257
_reflns_number_total             290
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980609p.cif
_cod_data_source_block           BaCrS2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4321901