Modulation of Pt →Ln Energy Transfer in PtLn2(Ln = Nd, Er, Yb) Complexes with 2,2′-Bipyridyl/2,2′:6′2′′-Terpyridyl Ethynyl Ligands
Xu, Hai-Bing; Zhang, Li-Yi; Chen, Xiao-Ming; Li, Xiu-Ling; Chen, Zhong-Ning; Crystal Growth & Design 9 (2009) 569–; doi:10.1021/cg800866r

data_4509102
_publ_section_title
;
 Modulation of Pt \\rightarrow Ln Energy Transfer in PtLn2(Ln = Nd, Er,
 Yb) Complexes with
 2,2&#x2032;-Bipyridyl/2,2&#x2032;:6&#x2032;2&#x2032;&#x2032;-Terpyridyl
 Ethynyl Ligands
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              569
_journal_paper_doi               10.1021/cg800866r
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C44 H42 Cl4 N6 O0 Pt'
_chemical_formula_weight         991.73
_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_creation_method           SHELXL-97
_cell_angle_alpha                113.939(9)
_cell_angle_beta                 94.527(18)
_cell_angle_gamma                98.467(13)
_cell_formula_units_Z            2
_cell_length_a                   9.765(3)
_cell_length_b                   14.167(5)
_cell_length_c                   17.435(7)
_cell_measurement_reflns_used    5329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.3988
_cell_volume                     2154.7(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'RIGAKU MERCURY CCD/AFC'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13512
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.701
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7486
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+59.7993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2667
_refine_ls_wR_factor_ref         0.2694
_reflns_number_gt                6615
_reflns_number_total             7486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800866rsup1.cif
_cod_data_source_block           compound_1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_original_cell_volume        2154.7(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509102