New Mono- and Polynuclear Alkynyl Complexes Containing Phenylacetylide as Terminal or Bridging Ligand. X-ray Structures of the Compounds NBu4[Pt(CH2C6H4P(o-tolyl)2-κC,P)(C⋮CPh)2], [Pt(CH2C6H4P(o-tolyl)2-κC,P)(C⋮CPh)(CO)], [{Pt(CH2C6H4P(o-tolyl)2-κC,P)(μ-C⋮CPh)}2], and [{Pt(CH2C6H4P(o-tolyl)2-κC,P)(C⋮CPh)2Cu}2]
Casas, José M.; Forniés, Juan; Fuertes, Sara; Martín, Antonio; Sicilia, Violeta; Organometallics 26 (2007) 1674–; doi:10.1021/om061102m

data_4072865
_publ_section_title
;
 New Mono- and Polynuclear Alkynyl Complexes Containing Phenylacetylide as
 Terminal or Bridging Ligand. X-ray Structures of the Compounds
 NBu4[Pt(CH2C6H4P(o-tolyl)2-\kC,P)(C&#x22EE;CPh)2],
 [Pt(CH2C6H4P(o-tolyl)2-\kC,P)(C&#x22EE;CPh)(CO)],
 [{Pt(CH2C6H4P(o-tolyl)2-\kC,P)(\m-C&#x22EE;CPh)}2], and
 [{Pt(CH2C6H4P(o-tolyl)2-\kC,P)(C&#x22EE;CPh)2Cu}2]
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1674
_journal_paper_doi               10.1021/om061102m
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C53 H66 N P Pt'
_chemical_formula_weight         943.13
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0788(7)
_cell_length_b                   24.1198(12)
_cell_length_c                   15.2094(7)
_cell_measurement_temperature    100(2)
_cell_volume                     4557.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25060
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_T_max  0.5577
_exptl_absorpt_correction_T_min  0.3731
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0084P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                6009
_reflns_number_total             8050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061102msi20061204_072502.cif
_cod_data_source_block           2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4072865