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_2011200
_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 ) (C10 H8 N2 )2 ], 2H2 O , 0.55CH4 O'
_chemical_formula_moiety         'C20 H16 NiN4 O3 S2 , 2H2O, 0.55CH4 O'
_chemical_formula_sum            'C20.55 H22.2 N4 Ni O5.55 S2'
_chemical_formula_weight         536.84
_chemical_name_systematic
;
Bis-(2,2'-bipyridyl-N,N')-(thiosulfato-O,S)-nickel(II), hydrate,
methanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.919(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.754(4)
_cell_length_b                   20.895(4)
_cell_length_c                   14.402(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4573.7(18)
_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 .472
_diffrn_measured_fraction_theta_max .472
_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     .71073
_diffrn_reflns_av_R_equivalents  .075
_diffrn_reflns_av_sigmaI/netI    .1082
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  .74
_exptl_absorpt_correction_T_min  .71
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
' MSC/AFC Diffractometer Software; Molecular Structure Corporation, 1988)'
_exptl_crystal_colour            pale-grey
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             2223
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .28
_refine_diff_density_max         .665
_refine_diff_density_min         -.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      .980
_refine_ls_R_factor_all          .142
_refine_ls_R_factor_gt           .064
_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^)+(0.085P)^2^+8.029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .183
_reflns_number_gt                2159
_reflns_number_total             3914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1130.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05

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 (10
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 (28 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 (10
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 (28
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 (63 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^)+(0.085P)^2^+8.029P] 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^)+(0.085P)^2^+8.029P] 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        4573.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20.55 H22.20 N4 Ni O5.55 S2'
_cod_database_code               2011200
_cod_database_fobs_code          2011200