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_4332779
_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            'C144 H112 Ag8 O16 Pt4'
_chemical_formula_weight         3741.66
_chemical_name_common            'Complex 1n'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2bc'
_symmetry_space_group_name_H-M   'P n a a'
_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             2006-01-20T17:19:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.87300(10)
_cell_length_b                   16.7280(2)
_cell_length_c                   24.5610(3)
_cell_measurement_reflns_used    253547
_cell_measurement_temperature    173.0(10)
_cell_volume                     6110.67(11)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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      0.0227683
_diffrn_orient_matrix_UB_12      0.0013012
_diffrn_orient_matrix_UB_13      0.0382992
_diffrn_orient_matrix_UB_21      0.0632228
_diffrn_orient_matrix_UB_22      0.0016111
_diffrn_orient_matrix_UB_23      -0.0138087
_diffrn_orient_matrix_UB_31      -0.0022008
_diffrn_orient_matrix_UB_32      0.0597445
_diffrn_orient_matrix_UB_33      -0.0004618
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59872
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    5.876
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            'deep black'
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.108
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+150.7253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                4656
_reflns_number_total             6192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0608344sup1.cif
_cod_data_source_block           complex1n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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               4332779