Two Calcium Salts of <i>o</i>-Tolidine-6,6'-disulfonate
Gunderman, B. J.; Squattrito, P. J.; Acta Crystallographica Section C 52 (1996) 1896–1901; doi:10.1107/S0108270196004957

data_2005216
_publ_section_title
;
 Two Calcium Salts of <i>o</i>-Tolidine-6,6'-disulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1896
_journal_page_last               1901
_journal_paper_doi               10.1107/S0108270196004957
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Ca (C14 H15 N2 O6 S2) (H2 O)6](C14 H15 N2 O6 S2), 6H2 O'
_chemical_formula_moiety         'Ca 2+, 2C14 H15 N2 O6 S2 1-, 12H2 O'
_chemical_formula_structural
'[Ca(C14 H15 N2 O6 S2)(H2O)6](C14 H15 N2 O6 S2) .6H2O'
_chemical_formula_sum            'C28 H54 Ca N4 O24 S4'
_chemical_formula_weight         999.07
_chemical_name_systematic
;
calcium o-tolidine-6,6'-disulfonate dodecahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.23(4)
_cell_angle_beta                 112.97(4)
_cell_angle_gamma                106.50(4)
_cell_formula_units_Z            2
_cell_length_a                   13.163(7)
_cell_length_b                   16.122(7)
_cell_length_c                   11.814(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      7.8
_cell_measurement_theta_min      3.5
_cell_volume                     2173(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8003
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   'empirical via \y scans of three reflections'
_exptl_absorpt_process_details
'\y scans of three reflections (North, Phillips \& Mathews, 1968)'
_exptl_crystal_colour            tan
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     550
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.160
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3574
_reflns_number_total             7638
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1220.cif
_cod_data_source_block           II
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C28 H54 Ca N4 O24 S4 '
_cod_database_code               2005216