Bis(pyridine-2,6-dimethanol-<i>N</i>,<i>O</i>,<i>O</i>')cobalt(II) and -copper(II) disaccharinate dihydrate: three-dimensional structures with extensive hydrogen bonds and aromatic π–π-stacking interactions
Andac, Omer; Guney, Serkan; Topcu, Yildiray; Yilmaz, Veysel T.; Harrison, William T. A.; Acta Crystallographica Section C 58 (2002) m17–m20; doi:10.1107/S0108270101018807

data_2012448
_publ_section_title
;
 Bis(pyridine-2,6-dimethanol-<i>N</i>,<i>O</i>,<i>O</i>')cobalt(II) and
 -copper(II) disaccharinate dihydrate: three-dimensional structures
 with extensive hydrogen bonds and aromatic \p--\p-stacking
 interactions
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m17
_journal_page_last               m20
_journal_paper_doi               10.1107/S0108270101018807
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C7 H9 N O2)2] , 2C7 H4 O3 S , 2H2 O'
_chemical_formula_moiety
'C14 H18 Cu1 N2 O4 2+ , 2C7 H4 N1 O3 S - , 2H2 O'
_chemical_formula_sum            'C28 H30 Cu N4 O12 S2'
_chemical_formula_weight         742.22
_chemical_name_systematic
;
 Bis(pyridine-2,6-dimethanol)copper(II) disaccharinate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.1950(10)
_cell_angle_beta                 97.5010(10)
_cell_angle_gamma                97.8770(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1544(4)
_cell_length_b                   12.4805(5)
_cell_length_c                   15.7510(7)
_cell_measurement_reflns_used    5581
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.18
_cell_volume                     1569.85(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP3 for Windows (Farrugia, 1997) and PLATON (Spek, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13441
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .899
_exptl_absorpt_correction_T_max  .843
_exptl_absorpt_correction_T_min  .731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             766
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .19
_refine_diff_density_max         .36
_refine_diff_density_min         -.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      .944
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .083
_refine_ls_wR_factor_ref         .090
_reflns_number_gt                6477
_reflns_number_total             8915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1148.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012448
_cod_database_fobs_code          2012448