Crystal structures and physical properties of 5-sulfosalicylate and violurate metal-organic crystals  experimental vs. theoretical study
Storp, Jüergen; Stolle, Cornelia; Ivanova, Bojidarka; Spiteller, Michael; Journal of Coordination Chemistry 65 (2012) 2055–; doi:10.1080/00958972.2012.720756

data_1513066
_publ_section_title
;
 Crystal structures and physical properties of 5-sulfosalicylate and
 violurate metal-organic crystals &#x0096; experimental vs. theoretical
 study
;
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              2055
_journal_paper_doi               10.1080/00958972.2012.720756
_journal_volume                  65
_journal_year                    2012
_chemical_formula_sum            'C11.2 H6.4 K2.4 N0 O10.4 S1.6'
_chemical_formula_weight         452.50
_chemical_name_common            'potassium 5-sulfosalicylate salt II'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.984(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   18.814(4)
_cell_length_b                   5.4898(10)
_cell_length_c                   19.856(4)
_cell_measurement_temperature    198(2)
_cell_volume                     1990.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17393
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.496
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.496
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2711
_refine_ls_wR_factor_ref         0.2812
_reflns_number_gt                2765
_reflns_number_total             4096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Struct-200-33-resolv.CIF
_cod_data_source_block           200-33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1990.1(7)
_cod_original_sg_symbol_Hall     '- P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11.20 H6.40 K2.40 N0 O10.40 S1.60'
_cod_database_code               1513066