Synthesis, Structures, and Luminescence Behavior of Mixed Metal Alkynyl Platinum−Cadmium Complexes§
Fernández, Julio; Forniés, Juan; Gil, Belén; Gómez, Julio; Lalinde, Elena; Moreno, M. Teresa; Organometallics 25 (2006) 2274–; doi:10.1021/om051094u

data_4075016
_publ_section_title
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 Synthesis, Structures, and Luminescence Behavior of Mixed Metal Alkynyl
 Platinum&#x2212;Cadmium Complexes&#x00A7;
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_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2274
_journal_paper_doi               10.1021/om051094u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C80 H108 Cd F20 N2 O Pt2'
_chemical_formula_weight         1996.26
_chemical_name_common            'Compound 3a'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.74250(10)
_cell_length_b                   24.69410(10)
_cell_length_c                   38.1453(2)
_cell_measurement_reflns_used    23625
_cell_measurement_temperature    173.0(10)
_cell_volume                     18596.72(16)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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      0.0110379
_diffrn_orient_matrix_UB_12      0.0347314
_diffrn_orient_matrix_UB_13      -0.0122101
_diffrn_orient_matrix_UB_21      0.0205261
_diffrn_orient_matrix_UB_22      0.0143609
_diffrn_orient_matrix_UB_23      0.0220899
_diffrn_orient_matrix_UB_31      0.044972
_diffrn_orient_matrix_UB_32      -0.015079
_diffrn_orient_matrix_UB_33      -0.0070854
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22077
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.163
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         22077
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+62.6673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                16105
_reflns_number_total             22077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051094usi20051226_062846.cif
_cod_data_source_block           complex3a.H2O
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4075016