Bis(1,10-phenanthroline-<i>N</i>,<i>N</i>')(thiosulfato-<i>O</i>,<i>S</i>)nickel(II)‒water‒methanol (1/0.92/1.4) and bis(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(thiosulfato-<i>O</i>,<i>S</i>)nickel(II)‒water‒methanol (1/2/0.55)
Freire, Eleonora; Baggio, Sergio; Baggio, Ricardo; Mariezcurrena, Raúl; Acta Crystallographica Section C 56 (2000) 926–929; doi:10.1107/S0108270100006880

data_2011199
_publ_section_title
;Bis(1,10-phenanthroline-<i>N</i>,<i>N</i>')(thiosulfato-<i>O</i>,<i>S</i>)nickel(II)--water--methanol
 (1/0.92/1.4) and
 bis(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(thiosulfato-<i>O</i>,<i>S</i>)nickel(II)--water--methanol
 (1/2/0.55)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              926
_journal_page_last               929
_journal_paper_doi               10.1107/S0108270100006880
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ni (O3 S2 )(C12 H8 N2 )2 ] , 0.92H2 O , 1.4CH4 O'
_chemical_formula_moiety         'C24 H16 NiN4 O3 S2, 0.92H2O, 1.4CH4O'
_chemical_formula_sum            'C25.4 H23.44 N4 Ni O5.32 S2'
_chemical_formula_weight         592.66
_chemical_name_systematic
;
Bis-(2,10-phenanthroline-N,N')-(thiosulfato-O,S)-nickel(II)
hydrate, 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-97
_cell_angle_alpha                90.467(18)
_cell_angle_beta                 100.365(15)
_cell_angle_gamma                87.202(13)
_cell_formula_units_Z            4
_cell_length_a                   12.613(2)
_cell_length_b                   18.855(3)
_cell_length_c                   11.3048(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2641.5(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software
;
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
;
PARST (Nardelli, 1983) and CSD (Allen & Kennard, 1993)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device       'Rigaku AFC7S Difractometer'
_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     .71070
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12469
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .94
_exptl_absorpt_correction_T_max  .80
_exptl_absorpt_correction_T_min  .76
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;MSC/AFC Diffractometer Control Software; Molecular Structure Corporation,
 1988)
;
_exptl_crystal_colour            pale-grey
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1225.6
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .22
_refine_diff_density_max         .880
_refine_diff_density_min         -.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         11915
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      .963
_refine_ls_R_factor_all          .090
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          <0.01
_refine_ls_shift/su_mean         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.089P)^2^+2.571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .164
_reflns_number_gt                7271
_reflns_number_total             11915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1130.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (20
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 (69 times).

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

The following automatic conversions were performed:

'_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 (20
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 (69
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 (150 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^)+(0.089P)^2^+2.571P] 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^)+(0.089P)^2^+2.571P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2641.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.40 H23.44 N4 Ni O5.32 S2'
_cod_database_code               2011199
_cod_database_fobs_code          2011199