Platinum(II) Molecular Triangle with a Deep Intramolecular Cavity
Stuart A. Willison; Jeanette A. Krause; William B. Connick; Inorganic Chemistry 47 (2008) 1258–1260; doi:10.1021/ic7020066

data_4304507
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       Jeanette.Krause@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Jeanette A. Krause'
_publ_contact_author_phone       '513 556 9226'
_publ_section_title
;
Platinum(II) Molecular Triangle with a Deep Intramolecular Cavity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1258
_journal_page_last               1260
_journal_paper_doi               10.1021/ic7020066
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C36 H27 N12 Cl3 Pt3, C3 H7 N O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C41 H39 Cl3 N13 O1.5 Pt3'
_chemical_formula_weight         1429.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.3550(10)
_cell_angle_beta                 73.0820(10)
_cell_angle_gamma                82.618(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8105(4)
_cell_length_b                   14.1236(5)
_cell_length_c                   14.6980(5)
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.62
_cell_measurement_theta_min      3.35
_cell_volume                     2179.61(13)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003'
_computing_data_collection       'SMART v5.31 (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A'
_computing_molecular_graphics
'SHELXTL v6.14, DIAMOND v3.1e (Brandenburg, 2007), Platon (Spek, 1990)'
_computing_publication_material  'SHELXTL v6.14'
_computing_structure_refinement  'SHELXTL v6.14'
_computing_structure_solution    'SHELXTL v6.14 (Sheldrick, 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18352
_diffrn_reflns_theta_full        67.80
_diffrn_reflns_theta_max         67.80
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    19.759
_exptl_absorpt_correction_T_max  0.4554
_exptl_absorpt_correction_T_min  0.3555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+4.9093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                6929
_reflns_number_total             7489
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic7020066-file003_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C41 H39 Cl3 N13 O1.50 Pt3'
_cod_database_code               4304507