Some platinum(II) complexes containing bis(diphenylphosphino)acetylene PPh2CCPPh2: synthesis, characterisation and crystal structures†
Falvello, Larry R.; Forniés, Juan; Gómez, Julio; Lalinde, Elena; Martín, Antonio; Martínez, Francisco; Moreno, M. Teresa; Journal of the Chemical Society, Dalton Transactions  (2001) 2132–; doi:10.1039/b101558n

data_7702562
_publ_section_title
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 Some platinum(II) complexes containing bis(diphenylphosphino)acetylene
 PPh2C&#xE002;CPPh2: synthesis, characterisation and crystal
 structures&#x2020;
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_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2132
_journal_paper_doi               10.1039/b101558n
_journal_year                    2001
_chemical_formula_sum            'C110 H80 F20 P4 Pt2'
_chemical_formula_weight         2295.80
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 104.139(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.7657(11)
_cell_length_b                   20.3282(15)
_cell_length_c                   15.9687(14)
_cell_measurement_temperature    150(2)
_cell_volume                     4648.0(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.1590
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7807
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.166
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.748
_refine_diff_density_rms         '0.165 .'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_obs          0.0614
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+7.3601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1587
_refine_ls_wR_factor_obs         0.1239
_reflns_number_observed          4505
_reflns_number_total             7471
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101558n.txt
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+7.3601P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+7.3601P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4648.0(6)
_cod_database_code               7702562