Intramolecular hydrogen-bond-directed coordination: <i>trans</i>-bis(<i>N</i>-benzoyl-<i>N</i>'-propylthiourea-κ<i>S</i>)diiodoplatinum(II) and <i>trans</i>-bis(<i>N</i>-benzoyl-<i>N</i>'-propylthiourea-κ<i>S</i>)dibromoplatinum(II)
Westra, Arjan N.; Esterhuysen, Catharine; Koch, Klaus R.; Acta Crystallographica Section C 60 (2004) m395–m398; doi:10.1107/S0108270104014933

data_2014194
_publ_section_title
;Intramolecular hydrogen-bond-directed coordination:
 <i>trans</i>-bis(<i>N</i>-benzoyl-<i>N</i>'-propylthiourea-\k<i>S</i>)diiodoplatinum(II)
 and
 <i>trans</i>-bis(<i>N</i>-benzoyl-<i>N</i>'-propylthiourea-\k<i>S</i>)dibromoplatinum(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m395
_journal_page_last               m398
_journal_paper_doi               10.1107/S0108270104014933
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pt Br2 (C11 H14 N2 O1 S1)2]'
_chemical_formula_moiety         'C22 H28 Br2 N4 O2 Pt S2'
_chemical_formula_sum            'C22 H28 Br2 N4 O2 Pt S2'
_chemical_formula_weight         799.51
_chemical_name_common
;
trans-bis(N-propyl-N'-benzoylthiourea)dibromoplatinum(II)
;
_chemical_name_systematic
;
trans-dibromobis(N-propyl-N'-benzoylthiourea-\kS)platinum(II)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.609(2)
_cell_angle_beta                 112.263(2)
_cell_angle_gamma                98.663(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6641(11)
_cell_length_b                   8.8178(11)
_cell_length_c                   9.7472(12)
_cell_measurement_reflns_used    6491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     641.18(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  X-SEED
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6491
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    8.777
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0416P)^2^+0.0891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                2398
_reflns_number_total             2490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1636.cif
_cod_data_source_block           II
_cod_depositor_comments
;
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_database_code               2014194