Preparation and characterisation of neutral double- and mono-alkynyl bridged diplatinum complexes†
Berenguer, Jesús R.; Forniés, Juan; Lalinde, Elena; Martín, Antonio; Serrano, Blanca; Journal of the Chemical Society, Dalton Transactions  (2001) 2926–; doi:10.1039/b104783n

data_7010871
_publ_section_title
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 Preparation and characterisation of neutral double- and mono-alkynyl
 bridged diplatinum complexes&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2926
_journal_paper_doi               10.1039/b104783n
_journal_year                    2001
_chemical_formula_sum            'C62.5 H51 Cl F10 O2 P2 Pt2'
_chemical_formula_weight         1511.60
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.468(6)
_cell_length_b                   10.055(2)
_cell_length_c                   23.037(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5740(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5178
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.047
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             2940
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.282
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0402P)^2^+39.0659P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0988
_refine_ls_wR_factor_obs         0.0763
_reflns_number_observed          3865
_reflns_number_total             5037
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104783n.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0402P)^2^+39.0659P] 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^)+(0.0402P)^2^+39.0659P] 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        5739.8(20)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C62.50 H51 Cl F10 O2 P2 Pt2'
_cod_database_code               7010871