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_7110679
_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            'C49 H58 Cd Cl3 N Pt'
_chemical_formula_weight         1074.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 120.013(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.490(5)
_cell_length_b                   16.330(7)
_cell_length_c                   16.311(4)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    173(2)
_cell_volume                     4726(3)
_computing_cell_refinement       'Siemens SMART v4'
_computing_data_collection       'Siemens SMART v4'
_computing_data_reduction        'Siemens SAINT v4'
_computing_molecular_graphics    'Siemens SHELXTL v5'
_computing_publication_material  'Siemens SHELXTL v5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'Frames each covering 0.3 deg in \w'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15259
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.609
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G. M. SADABS: A program for absorption correction with the
 Siemens SMART system; University of G\"ottingen: Germany, 1996.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                4560
_reflns_number_total             5560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906394csup1.cif
_cod_data_source_block           jg232a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/m
_cod_database_code               7110679