Crystal structures and photoluminescent properties of the orange and yellow forms of [Pt{4′-(o-ClC6H4)trpy}(CN)]SbF6: an example of concomitant polymorphism
Field, John S.; Ledwaba, Lesibana P.; Munro, Orde Q.; McMillin, David R.; CrystEngComm 10 (2008) 740–; doi:10.1039/b717655d

data_7201876
_publ_section_title
;
 Crystal structures and photoluminescent properties of the orange and
 yellow forms of [Pt{4&#x2032;-(o-ClC6H4)trpy}(CN)]SbF6: an example of
 concomitant polymorphism
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              740
_journal_paper_doi               10.1039/b717655d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C22 H14 Cl N4 Pt, F6 Sb'
_chemical_formula_sum            'C22 H14 Cl F6 N4 Pt Sb'
_chemical_formula_weight         800.66
_chemical_name_common            (Pt(4'-(o-Cl-Ph)terpy)CN)SbF6
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.350(4)
_cell_length_b                   20.328(6)
_cell_length_c                   15.512(5)
_cell_measurement_reflns_used    >200
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     2262.3(16)
_computing_cell_refinement       'Crysalis CCD 170'
_computing_data_collection       'Crysalis CCD 170'
_computing_data_reduction        'Crysalis CCD 170'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1999) and Hg (IUCr)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       'omega 2 theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20148
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    7.559
_exptl_absorpt_correction_T_max  0.3968
_exptl_absorpt_correction_T_min  0.1520
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Crysalis RED 170'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.607
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.003
_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          0.1279
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                6492
_reflns_number_total             7230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717655d.txt
_cod_data_source_block           1-OY
_cod_original_cell_volume        2262.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201876