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_4315387
_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            'C83 H68 Cd2 Cl2 N2 O8 Pt2'
_chemical_formula_weight         1907.27
_chemical_name_common            jfc254b
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2009-10-28T12:01:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.4520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4841(4)
_cell_length_b                   13.1672(4)
_cell_length_c                   20.6477(3)
_cell_measurement_reflns_used    6226
_cell_measurement_temperature    173.0(10)
_cell_volume                     3936.56(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      0.0492332
_diffrn_orient_matrix_UB_12      -0.0511845
_diffrn_orient_matrix_UB_13      -0.0085162
_diffrn_orient_matrix_UB_21      0.00242
_diffrn_orient_matrix_UB_22      0.0235721
_diffrn_orient_matrix_UB_23      -0.0459654
_diffrn_orient_matrix_UB_31      0.0483734
_diffrn_orient_matrix_UB_32      0.0509151
_diffrn_orient_matrix_UB_33      0.0127193
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44567
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.2036
_exptl_absorpt_correction_T_min  0.1516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.98
_refine_diff_density_rms         0.13
_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     464
_refine_ls_number_reflns         7444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+9.9821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                6393
_reflns_number_total             7444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100072a_si_003_3.cif
_cod_data_source_block           2c
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4315387