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_4072867
_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            'C58 H50 P2 Pt2'
_chemical_formula_weight         1199.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 99.827(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7767(4)
_cell_length_b                   7.8071(3)
_cell_length_c                   22.3544(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2369.07(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14214
_diffrn_reflns_theta_full        24.67
_diffrn_reflns_theta_max         24.67
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    6.004
_exptl_absorpt_correction_T_max  0.8894
_exptl_absorpt_correction_T_min  0.2030
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+2.8451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                3735
_reflns_number_total             3984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061102msi20061204_072502.cif
_cod_data_source_block           6
_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/n
_cod_database_code               4072867