Rhomboidal Heterometallic Alkynyl Based Pt2Cd2 Clusters: Structural, Photophysical, and Theoretical Studies
Jesús R. Berenguer; Julio Fernández; Belén Gil; Elena Lalinde; Sergio Sánchez; Inorganic Chemistry 49 (2010) 4232–4244; doi:10.1021/ic100072a

data_4315389
_publ_section_title
;
 Rhomboidal Heterometallic Alkynyl Based Pt2Cd2 Clusters: Structural,
 Photophysical, and Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4232
_journal_page_last               4244
_journal_paper_doi               10.1021/ic100072a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42 H38 Cd N2 O Pt'
_chemical_formula_weight         894.23
_chemical_name_common            Cdpirazol
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-10-30T20:12:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                71.144(2)
_cell_angle_beta                 80.783(2)
_cell_angle_gamma                87.744(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6288(4)
_cell_length_b                   13.8741(5)
_cell_length_c                   14.3504(6)
_cell_measurement_reflns_used    1665
_cell_measurement_temperature    173.0(10)
_cell_volume                     1790.62(13)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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      0.0861297
_diffrn_orient_matrix_UB_12      0.0221206
_diffrn_orient_matrix_UB_13      0.0188004
_diffrn_orient_matrix_UB_21      0.0418045
_diffrn_orient_matrix_UB_22      0.0274739
_diffrn_orient_matrix_UB_23      -0.072035
_diffrn_orient_matrix_UB_31      -0.0436567
_diffrn_orient_matrix_UB_32      0.0675123
_diffrn_orient_matrix_UB_33      -0.003869
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6666
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    4.53
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.4236
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Linear fit to sin(theta)/lambda - 12 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.623
_refine_diff_density_min         -2.553
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                6218
_reflns_number_total             6666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100072a_si_003_5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1790.62(12)
_cod_database_code               4315389