Di-μ-pivalamidato-κ^4^<i>N</i>:<i>O</i>;<i>O</i>:<i>N</i>-bis[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)platinum(III)] tetrahydrate in a head-to-tail isomerism
Yokokawa, Kazuo; Sakai, Ken; Acta Crystallographica Section C 60 (2004) m244–m247; doi:10.1107/S010827010400811X

data_2014003
_publ_section_title
;Di-\m-pivalamidato-\k^4^<i>N</i>:<i>O</i>;<i>O</i>:<i>N</i>-bis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)platinum(III)]
 tetrahydrate in a head-to-tail isomerism
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m244
_journal_page_last               m247
_journal_paper_doi               10.1107/S010827010400811X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Pt2 (C5 H10 N O)2 (C10 H8 N2)2 (S O4)2], 4H2 O'
_chemical_formula_moiety         'C30 H36 N6 O10 Pt2 S2, 4(H2 O)'
_chemical_formula_sum            'C30 H44 N6 O14 Pt2 S2'
_chemical_formula_weight         1167.01
_chemical_name_systematic
;
Di-\m-pivalamidato-\k^4^N,O-
bis[(sulfato)(2,2'-bipyridine-\k^2^N,N')platinum(III)] tetrahydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.285(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.535(2)
_cell_length_b                   11.9796(12)
_cell_length_c                   16.4774(17)
_cell_measurement_reflns_used    7382
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.53
_cell_volume                     3718.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001),
KENX, and ORTEP (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       \w
_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  0.1446
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20489
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  330
_diffrn_standards_number         NONE
_exptl_absorpt_coefficient_mu    7.703
_exptl_absorpt_correction_T_max  0.62299
_exptl_absorpt_correction_T_min  0.14729
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.783
_refine_diff_density_min         -1.606
_refine_ls_extinction_coef       0.00183(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                3218
_reflns_number_total             4288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1315.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014003
_cod_database_fobs_code          2014003