Disodium bis(<i>o</i>-chloranilato)uranyl(VI) hexahydrate
Bram, Andreas; Bruederl, Georg; Burzlaff, Hans; Lange, Joachim; Rothammel, Walter; Spengler, Roland; Karayannis, M.I.; Veltsistas, P.G.; Acta Crystallographica Section C 50 (1994) 178–180; doi:10.1107/S0108270193011680

data_2009492
_publ_contact_author
;
        Bram, Andreas
        Institut f\"ur Angewandte Physik
        Lehrstuhl fuer Kristallographie
        Universit\"at Erlangen-N\"urnberg
        Bismarckstrasse 10
        D-W-8520 Erlangen,
        Germany
;
_publ_section_title
;
 Disodium bis(<i>o</i>-chloranilato)uranyl(VI) hexahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              178
_journal_page_last               180
_journal_paper_doi               10.1107/S0108270193011680
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     '(C6 Cl2 O4)2 (O2 U) Na2 (H2 O)6'
_chemical_formula_sum            'C12 H12 Cl4 Na2 O16 U'
_chemical_formula_weight         838.04
_chemical_name_systematic
;
 Disodium Bis(chloranilato)uranyl(VI) Hexahydrate
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.188(2)
_cell_length_b                   16.518(3)
_cell_length_c                   5.9080(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      5.6
_cell_volume                     1160.9(3)
_computing_cell_refinement       'local software (Gomm, 1991)'
_computing_data_collection       'local software (Gomm, 1991)'
_computing_data_reduction        'local software (Gomm, 1991)'
_computing_publication_material  'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_structure_refinement  'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_structure_solution    patterson
_diffrn_ambient_temperature      293
_diffrn_measurement_device
'rebuilt Philips PW1100 diffractometer (Gomm, 1991)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a~1~
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3862
_diffrn_reflns_theta_max         24.5
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    7.203
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   'gaussian integration (Busing & Levy 1957)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             788
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.19
_refine_diff_density_min         -.77
_refine_ls_abs_structure_details
;The absolute configuration was determined by measuring the friedel-pairs
 and
refining the plus- and minus- coordinates set. The structure is
 represented by
the plus-set.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.76
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2006
_refine_ls_R_factor_obs          0.016
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~obs~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.019
_reflns_number_observed          2006
_reflns_number_total             2006
_reflns_observed_criterion       F>0.0\s(F)
_cod_data_source_file            se1025.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F~obs~)]' 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~obs~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1160.8(3)
_cod_original_sg_symbol_Hall     'I  -2y'
_cod_original_sg_symbol_H-M      'I m'
_cod_database_code               2009492