Synthesis, structural characterisation and luminescence studies of the first alkynyl stabilised platinum‒cadmium complexes
Charmant, J. P. H.; Gómez, J.; Orpen, A. G.; Falvello, L. R.; Forniés, J.; Rueda, A.; Gómez, J.; Lalinde, E.; Moreno, M. T.; Chemical Communications  (1999) 2045–; doi:10.1039/a906394c

data_7110680
_publ_section_title
;
 Synthesis, structural characterisation and luminescence studies of the
 first alkynyl stabilised platinum--cadmium complexes
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2045
_journal_paper_doi               10.1039/a906394c
_journal_year                    1999
_chemical_formula_sum            'C64 H93.17 Cd2 Cl4 N2 O0.58 Pt'
_chemical_formula_weight         1461.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   40.625(6)
_cell_length_b                   20.3820(10)
_cell_length_c                   25.482(4)
_cell_measurement_temperature    150(2)
_cell_volume                     20226(5)
_computing_cell_refinement       'CAD4-PC V2.0 (Nonius, 1996)'
_computing_data_collection       'CAD4-PC V2.0 (Nonius, 1996)'
_computing_data_reduction        'XCAD4B (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL Rel. 5.05 (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.483
_diffrn_measured_fraction_theta_max 0.483
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.1627
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18085
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.891
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8854
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.325
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         17819
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                10355
_reflns_number_total             17819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906394csup1.cif
_cod_data_source_block           xlrf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        20226(4)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7110680