Influence of Solvent and Weak C−H···O Contacts in the Self-Assembled [Pt2M4{C⋮C(3-OMe)C6H4}8] (M = Cu, Ag) Clusters and Their Role in the Luminescence Behavior
Gil, Belén; Forniés, Juan; Gómez, Julio; Lalinde, Elena; Martín, Antonio; Moreno, M. Teresa; Inorganic Chemistry 45 (2006) 7788–7798; doi:10.1021/ic0608344

data_4332778
_publ_section_title
;
 Influence of Solvent and Weak C&#x2212;H&#x00B7;&#x00B7;&#x00B7;O
 Contacts in the Self-Assembled [Pt2M4{C&#x22EE;C(3-OMe)C6H4}8] (M = Cu,
 Ag) Clusters and Their Role in the Luminescence Behavior
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7788
_journal_page_last               7798
_journal_paper_doi               10.1021/ic0608344
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C80 H72 Ag4 O10 Pt2'
_chemical_formula_weight         2015.04
_chemical_name_common            1.2THF
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2006-01-23T12:35:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.7330(10)
_cell_angle_beta                 77.5840(10)
_cell_angle_gamma                78.9990(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7620(2)
_cell_length_b                   14.6654(3)
_cell_length_c                   23.8645(6)
_cell_measurement_reflns_used    15568
_cell_measurement_temperature    173.0(10)
_cell_volume                     3496.73(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.020773
_diffrn_orient_matrix_UB_12      -0.020325
_diffrn_orient_matrix_UB_13      0.0442151
_diffrn_orient_matrix_UB_21      -0.0453102
_diffrn_orient_matrix_UB_22      -0.0517195
_diffrn_orient_matrix_UB_23      -0.0027391
_diffrn_orient_matrix_UB_31      0.082141
_diffrn_orient_matrix_UB_32      -0.0453574
_diffrn_orient_matrix_UB_33      0.0007853
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14222
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    5.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.166
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+24.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                10048
_reflns_number_total             14222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0608344sup1.cif
_cod_data_source_block           complex1.2thf
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4332778