Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel substituents?
Nagel, N.; Eller, P.; Bock, H.; Acta Crystallographica Section B 52 (1996) 562–568; doi:10.1107/S0108768195014170

data_2101541
_publ_section_title
;
 Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel
 substituents?
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              562
_journal_page_last               568
_journal_paper_doi               10.1107/S0108768195014170
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H17 K N O6.5 S2'
_chemical_formula_weight         358.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.891(2)
_cell_length_b                   6.657(2)
_cell_length_c                   21.212(3)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      9.5
_cell_volume                     1506.3(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3996
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.517
_refine_ls_extinction_coef       0.0177(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment
;All parameters refined for H atom bonded to solvent O atom; other H atoms
placed in calculated positions and only U's refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.4005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1057
_refine_ls_wR_factor_obs         0.0931
_reflns_number_observed          2975
_reflns_number_total             3735
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se0184.cif
_cod_data_source_block           se0184b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.4005P] 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^)+(0.0634P)^2^+0.4005P] 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_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C10 H17 K N O6.50 S2'
_cod_database_code               2101541