Chloro(ethylenediamine)(6-phenylimidazo[2,1-<i>b</i>]thiazole-<i>N</i>^7^)platinum(II) Nitrate
Arvanitis, G. M.; Griffitts, A. E.; Baffic, S. P.; Ho, D. M.; Acta Crystallographica Section C 52 (1996) 319–321; doi:10.1107/S0108270195010067

data_2004543
_publ_section_title
;Chloro(ethylenediamine)(6-phenylimidazo[2,1-<i>b</i>]thiazole-<i>N</i>^7^)platinum(II)
 Nitrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              319
_journal_page_last               321
_journal_paper_doi               10.1107/S0108270195010067
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[PtCl(C~2~H~8~N~2~)(C~11~H~8~N~2~S)]NO~3~'
_chemical_formula_structural     '[PtCl(C~2~H~8~N~2~)(C~11~H~8~N~2~S)]NO~3~'
_chemical_formula_sum            'C13 H16 Cl N5 O3 Pt S'
_chemical_formula_weight         552.91
_chemical_name_systematic
;
Chloro(ethylenediamine)[6-phenylimidazo[2,1-b]thiazole]platinum(II) nitrate
;
_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                91.720(10)
_cell_angle_beta                 92.140(10)
_cell_angle_gamma                94.310(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8720(10)
_cell_length_b                   9.960(2)
_cell_length_c                   12.782(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      15.0
_cell_volume                     871.3(3)
_computing_cell_refinement       'Siemens P3VAX'
_computing_data_collection       'Siemens P3VAX'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3360
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.347
_exptl_absorpt_correction_T_max  0.1387
_exptl_absorpt_correction_T_min  0.0898
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_meas      2.055
_exptl_crystal_description       Needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.829
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_obs          0.0230
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0289P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0522
_refine_ls_wR_factor_obs         0.0502
_reflns_number_observed          2773
_reflns_number_total             3078
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sz1032.cif
_cod_data_source_block           1
_cod_depositor_comments
;
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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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 
;
_cod_original_cell_volume        871.3(2)
_cod_original_formula_sum        'C13 H16 Cl1 N5 O3 Pt1 S1'
_cod_database_code               2004543