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_4315281
_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            'C49 H32 Cl4 N4 Pt2'
_chemical_formula_weight         1208.77
_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             2009-11-27T10:00:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.974(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.447(3)
_cell_length_b                   19.398(4)
_cell_length_c                   15.120(3)
_cell_measurement_reflns_used    804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.52
_cell_volume                     4073.7(14)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19465
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    7.166
_exptl_absorpt_correction_T_max  0.3145
_exptl_absorpt_correction_T_min  0.2304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        G. M. Sheldrick,
        SADABS empiricalabsorption program,
        University of Gottingen, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.284
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                4633
_reflns_number_total             6982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902094c_si_001_4.cif
_cod_data_source_block           '[3]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        4073.5(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315281