Structural and Luminescence Studies on π...π and Pt...Pt Interactions in Mixed Chloro-Isocyanide Cyclometalated Platinum(II) Complexes
Álvaro Díez; Juan Forniés; Carmen Larraz; Elena Lalinde; José A. López; Antonio Martín; M. Teresa Moreno; Violeta Sicilia; Inorganic Chemistry 49 (2010) 3239–3251; doi:10.1021/ic902094c

data_4315280
_publ_section_title
;
 Structural and Luminescence Studies on \p...\p and Pt...Pt Interactions
 in Mixed Chloro-Isocyanide Cyclometalated Platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3239
_journal_page_last               3251
_journal_paper_doi               10.1021/ic902094c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C22 H17 Cl N2 Pt'
_chemical_formula_weight         539.92
_chemical_name_common            ad268-1
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-11-27T10:55:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.541(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5637(5)
_cell_length_b                   7.5684(3)
_cell_length_c                   17.1981(6)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    173.0(10)
_cell_volume                     1827.84(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0596453
_diffrn_orient_matrix_UB_12      -0.0134343
_diffrn_orient_matrix_UB_13      -0.0079378
_diffrn_orient_matrix_UB_21      0.0387633
_diffrn_orient_matrix_UB_22      0.0095086
_diffrn_orient_matrix_UB_23      0.0637217
_diffrn_orient_matrix_UB_31      -0.0033006
_diffrn_orient_matrix_UB_32      -0.1310992
_diffrn_orient_matrix_UB_33      0.0054352
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4188
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    7.83
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.802
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+10.1625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                3304
_reflns_number_total             4188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902094c_si_001_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1827.84(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315280