The X-ray crystal structure of N,S-bis[(4′-chloro-2,2′∶6′,2″- terpyridine)platinum(ii)]-2-mercaptoimidazole tris-hexafluorophosphate and tris[(2,2′∶6′,2″-terpyridine)platinum(ii)]sulfonium tetra-perchlorate
Lowe, Gordon; Ross, Steven A.; Probert, Michael; Cowley, Andrew; Chemical Communications  (2001) 1288–; doi:10.1039/b103637h

data_7114997
_publ_section_title
;
 The X-ray crystal structure of
 N,S-bis[(4&#x2032;-chloro-2,2&#x2032;&#x2236;6&#x2032;,2&#x2033;-
 terpyridine)platinum(ii)]-2-mercaptoimidazole tris-hexafluorophosphate
 and
 tris[(2,2&#x2032;&#x2236;6&#x2032;,2&#x2033;-terpyridine)platinum(ii)]sulfonium
 tetra-perchlorate
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1288
_journal_paper_doi               10.1039/b103637h
_journal_year                    2001
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C28.50 H28.50 Cl2 N4.50 O10 Pt1.50 S0.50 '
_chemical_formula_sum            'C28.5 H28.5 Cl2 N4.5 O10 Pt1.5 S0.5'
_chemical_formula_weight         973.63
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
tris-[2,2':6'2''-terpyridine platinum(II)] sulphonium perchlorate bisacetone
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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-21-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.0327(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2505(3)
_cell_length_b                   24.4126(5)
_cell_length_c                   17.3087(3)
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     6444.1(2)
_computing_cell_refinement
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
CRYSTALS (Watkin et all 200 
;
_computing_structure_refinement
; 
CRYSTALS (Watkin et all 200 
;
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20122
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         4.74
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.776
_exptl_absorpt_correction_T_max  0.064
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' red  '
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             3736.066
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0934
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6004
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.038416
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
12.3    -2.17     10.4     2.72     1.01    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0306
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6004
_reflns_number_total             6940
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b103637h.txt
_cod_data_source_block           CRYSTALS_cif_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_symmetry_cell_setting' value
'Monoclinic ' changed to 'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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_cell_volume        6444.1
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C28.50 H28.50 Cl2 N4.50 O10 Pt1.50 S0.50 '
_cod_database_code               7114997