Tetrakis(creatinine)platinum(II) Dithiocyanate
Macíček, J.; Gencheva, G.; Mitewa, M.; Acta Crystallographica Section C 52 (1996) 2429–2432; doi:10.1107/S0108270196007901

data_2005521
_publ_contact_author
;
     Dr Josef Macicek
     Bulgarian Academy of Sciences
     Central Laboratory of Mineralogy and Crystallography
     Rakovski str. 92
     1000 Sofia
     BULGARIA
;
_publ_section_title
;
 Tetrakis(creatinine)platinum(II) Dithiocyanate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2429
_journal_page_last               2432
_journal_paper_doi               10.1107/S0108270196007901
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt (C4 H7 N3 O)4] (S C N)2'
_chemical_formula_moiety         'C16 H28 N12 O4 Pt . 2 C N S'
_chemical_formula_structural     'Pt (C4 H7 N3 O)4 (S C N)2'
_chemical_formula_sum            'C18 H28 N14 O4 Pt S2'
_chemical_formula_weight         763.73
_chemical_name_systematic
'Tetrakis(creatinine)platinum(II) Dithiocyanate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'as coded in SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                74.35(2)
_cell_angle_beta                 74.37(2)
_cell_angle_gamma                87.03(2)
_cell_formula_units_Z            2
_cell_length_a                   10.372(3)
_cell_length_b                   10.787(2)
_cell_length_c                   13.571(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      19.96
_cell_volume                     1407.7(6)
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction
'Structure Determination Package (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992)'
_computing_structure_refinement  'Structure Determination Package'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4696
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         24.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.22
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_description       elongated
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.976
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.285
_refine_ls_goodness_of_fit_obs   0.884
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    112
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.208
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.040F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          3691
_reflns_number_total             4417
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            ka1187.cif
_cod_data_source_block           LRSA0141
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

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 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.040F)^2^]' 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^(F) +
(0.040F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1407.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005521