Temperature dependence of the crystal structure and luminescence properties of [Pt{4′-(o-ClC6H4)trpy}Cl]SbF6 (trpy = 2,2′:6′,2″-terpyridine)Electronic supplementary information (ESI) available: Fig. S1: Unit cell contents of [Pt{4′-(o-ClC6H4)trpy}Cl]SbF6 viewed down the [a]-axis and Fig. S2: View of the cation stack in [Pt{4′-(o-ClC6H4)trpy}Cl]SbF6. See http://www.rsc.org/suppdata/dt/b2/b209754k/
Field, John S.; Gertenbach, Jan-Andre; Haines, Raymond J.; Ledwaba, Lesibana P.; Mashapa, Ndoda T.; McMillin, David R.; Munro, Orde Q.; Summerton, Grant C.; Dalton Transactions  (2003) 1176–; doi:10.1039/b209754k

data_7031166
_publ_section_title
;
 Temperature dependence of the crystal structure and luminescence
 properties of [Pt{4&#x2032;-(o-ClC6H4)trpy}Cl]SbF6 (trpy =
 2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine)Electronic supplementary
 information (ESI) available: Fig. S1: Unit cell contents of
 [Pt{4&#x2032;-(o-ClC6H4)trpy}Cl]SbF6 viewed down the [a]-axis and Fig.
 S2: View of the cation stack in [Pt{4&#x2032;-(o-ClC6H4)trpy}Cl]SbF6. See
 http://www.rsc.org/suppdata/dt/b2/b209754k/
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1176
_journal_paper_doi               10.1039/b209754k
_journal_year                    2003
_chemical_formula_moiety         '[Pt{4'(o-Cl-Ph)trpy}Cl]SbF6'
_chemical_formula_sum            'C21 H14 Cl2 F6 N3 Pt Sb'
_chemical_formula_weight         810.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.38(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.787(2)
_cell_length_b                   18.804(12)
_cell_length_c                   18.221(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     2324.7(19)
_computing_cell_refinement       'CELDIM, CAD4'
_computing_data_collection       'Nomius CAD4'
_computing_data_reduction        'XCAD4 (McArdle, 2000)'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 2000)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'scintillation counter'
_diffrn_measurement_method       'omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5568
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '60 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.466
_exptl_absorpt_correction_T_max  0.1797
_exptl_absorpt_correction_T_min  0.1049
_exptl_absorpt_correction_type   'semi-empirical (psi scans)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         4.621
_refine_diff_density_min         -4.675
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.642
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.642
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                3583
_reflns_number_total             4066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209754k.txt
_cod_data_source_block           temdep180Kstructure
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7031166