<i>cis</i>-Diaquabis(1,10-phenanthroline-<i>N</i>,<i>N</i>')zinc(II) (1,10-Phenanthroline-<i>N</i>,<i>N</i>')bis(thiosulfato-<i>S</i>)zincate(II) Monohydrate
Baggio, R.; Baggio, S.; Pardo, M. I.; Garland, M. T.; Acta Crystallographica Section C 52 (1996) 820–823; doi:10.1107/S010827019501359X

data_2004756
_publ_section_title
;
 <i>cis</i>-Diaquabis(1,10-phenanthroline-<i>N</i>,<i>N</i>')zinc(II)
 (1,10-Phenanthroline-<i>N</i>,<i>N</i>')bis(thiosulfato-<i>S</i>)zincate(II)
 Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              820
_journal_page_last               823
_journal_paper_doi               10.1107/S010827019501359X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Zn(C12 H8 N2)2 (H2 O)2] [Zn(S2 O3)2 (C12 H8 N2)] , H2 O'
_chemical_formula_moiety
'[( C12 H8 N2 )2 ( H2O )2 Zn ] 2+, [ C12 H8 N2 ( S2 O3 )2 Zn] 2-, H2 O1 '
_chemical_formula_sum            'C36 H30 N6 O9 S4 Zn2'
_chemical_formula_weight         949.64
_chemical_name_systematic
;
Cis-Diaquabis(1,10-phenanthroline-N,N')Zinc(II)
Di(thiosulfate-S-)(1,10-phenanthroline-N,N'-)Zincate(II)
Hydrate
;
_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                90.600(10)
_cell_angle_beta                 100.060(10)
_cell_angle_gamma                99.470(10)
_cell_formula_units_Z            2
_cell_length_a                   10.545(2)
_cell_length_b                   12.924(2)
_cell_length_c                   14.856(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1964.7(6)
_computing_cell_refinement       'P3/P4-PC Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
'CIFTAB (Sheldrick, 1993) and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3787
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   'semi-empirical, \y-scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       Prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   1.012
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.991
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         -0.072
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0652P)^2^+8.9981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1333
_refine_ls_wR_factor_obs         0.1183
_reflns_number_observed          2868
_reflns_number_total             3663
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1082.cif
_cod_data_source_block           sb2
_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.

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 (19
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 (60
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 (24
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 (113
times).

'_geom_torsion_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 (220 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^)+(0.0652P)^2^+8.9981P] 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^)+(0.0652P)^2^+8.9981P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004756