Sodium Bis(2,9-dimethyl-1,10-phenanthroline)-μ-hydroxo-di(thiosulfato)dizinc(II) Pentahydrate Methanol Solvate
Baggio, Sergio; Pardo, Maria I.; Baggio, Ricardo; Garland, Maria Teresa; Acta Crystallographica Section C 53 (1997) 551–554; doi:10.1107/S0108270196015375

data_2006091
_publ_section_title
;
 Sodium
 Bis(2,9-dimethyl-1,10-phenanthroline)-\m-hydroxo-di(thiosulfato)dizinc(II)
 Pentahydrate Methanol Solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              551
_journal_page_last               554
_journal_paper_doi               10.1107/S0108270196015375
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Na Zn2 (O H) (S2 O3)2 (C14 H12 N2)2 (H2 O)3], 2H2 O, C H4 O'
_chemical_formula_moiety
;
(Zn 2+)2, (S2 O3 2-)2, (Na 1+), (C14 H12 N2)2, (H1 O1 1-),
(C1 H4 O1)0.85, (H2 O)4.35
;
_chemical_formula_sum            'C28.85 H37.1 N4 Na O12.2 S4 Zn2'
_chemical_formula_weight         933.6
_chemical_name_systematic
;
Sodium (\m-hydroxo)-bis(1,10-phenanthroline-N,N')-
bis(thiosulfate-S)-di-Zinc(II), 4.35 hydrate, 0.85 methanol
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.160(10)
_cell_angle_beta                 98.470(10)
_cell_angle_gamma                103.230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.358(2)
_cell_length_b                   13.627(3)
_cell_length_c                   13.872(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1883.9(7)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
;
CIFTAB in SHELXL93, PARST (Nardelli, 1983) and
CSD (Allen, Kennard & Taylor, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w/2\q
_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    0.041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7329
_diffrn_reflns_theta_max         24.8
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.57
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   '\y scan (XEMP in SHELXTL/PC; Sheldrick, 1991)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.96
_refine_ls_goodness_of_fit_obs   0.975
_refine_ls_hydrogen_treatment    'H atoms riding with restrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.964
_refine_ls_restrained_S_obs      0.975
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0628P)^2^+1.4P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.112
_refine_ls_wR_factor_obs         .095
_reflns_number_observed          4699
_reflns_number_total             6407
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1290.cif
_cod_data_source_block           sb7
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (37 times).

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (62 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0628P)^2^+1.4P] 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^)+(0.0628P)^2^+1.4P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C28.85 H37.10 N4 Na O12.20 S4 Zn2'
_cod_database_code               2006091