Bis[2,2'-iminodipyridinium(1+)] Bis[μ-4-hydroxy-2,6-pyridinedicarboxylato(3 ‒)]bis[aquadibutyltin(IV)] Dihydrate
Ng, Seik Weng; Acta Crystallographica Section C 54 (1998) 914–916; doi:10.1107/S0108270198001322

data_2007490
_publ_section_title
;
 Bis[2,2'-iminodipyridinium(1+)]
 Bis[\m-4-hydroxy-2,6-pyridinedicarboxylato(3
 --)]bis[aquadibutyltin(IV)] Dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              914
_journal_page_last               916
_journal_paper_doi               10.1107/S0108270198001322
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety
'(C10 H10 N3) [Sn (C7 H2 N O5) (C4 H9)2 (H2 O)] , H2 O'
_chemical_formula_sum            'C25 H34 N4 O7 Sn'
_chemical_formula_weight         621.25
_chemical_name_systematic
;
Bis[2,2'-iminodipyridinium(1+)]
bis[\m-4-hydroxy-2,6-pyridinedicarboxylato(3-)]bis[aquadibutyltin(IV)]
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2260(10)
_cell_length_b                   15.164(2)
_cell_length_c                   18.868(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     2607.0(5)
_computing_cell_refinement       'CELDIM in CAD-4 VAX/PC (Enraf Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10063
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_hydrogen_treatment
;
H atoms: see text
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_obs          .028
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0384P)^2^+1.1434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.072
_refine_ls_wR_factor_obs         .067
_reflns_number_observed          3854
_reflns_number_total             4724
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1200.cif
_cod_data_source_block           ta1200
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_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 'calc w =
1/[\s^2^(Fo^2^)+(0.0384P)^2^+1.1434P] 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^)+(0.0384P)^2^+1.1434P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-05-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C50 H68 N8 O14 Sn2'
_cod_original_formula_weight         1242.50
_cod_original_formula_moiety
'(C10 H10 N3)2 [Sn2 (C7 H2 N O5)2 (C4 H9)4 (H2 O)2] , 2H2 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2606.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007490