A new polymorph of barium chloroanilate trihydrate
Kashino, Setsuo; Ishida, Hiroyuki; Fukunaga, Takeo; Oishi, Shuji; Acta Crystallographica Section C 57 (2001) 18–19; doi:10.1107/S0108270100013639

data_2011731
_publ_section_title
;
 A new polymorph of barium chloroanilate trihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              18
_journal_page_last               19
_journal_paper_doi               10.1107/S0108270100013639
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ba (C6 Cl2 O4)] , 3H2 O'
_chemical_formula_moiety         'Ba 2+ , C6 Cl2 O4 2- , 3H2 O'
_chemical_formula_sum            'C6 H6 Ba Cl2 O7'
_chemical_formula_weight         398.35
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.258(4)
_cell_length_b                   17.614(4)
_cell_length_c                   6.925(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      10.2
_cell_volume                     2105.1(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1990)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure corporation, 1997-1999)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .036
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3563
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.29
_exptl_absorpt_correction_T_max  .680
_exptl_absorpt_correction_T_min  .351
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .09
_refine_diff_density_max         2.60
_refine_diff_density_min         -1.78
_refine_ls_extinction_coef       '2.14(7) \\times 10^-6^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.608
_refine_ls_goodness_of_fit_ref   1.670
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .071
_refine_ls_R_factor_gt           .060
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .067
_refine_ls_wR_factor_ref         .065
_reflns_number_gt                2110
_reflns_number_total             2415
_reflns_threshold_expression     I>0.5\s(I)
_cod_data_source_file            oa1107.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        2105.1(8)
_cod_original_formula_sum        'C6 H6 Ba Cl2 O7 '
_cod_database_code               2011731
_cod_database_fobs_code          2011731