N,N-Diethylcarbamato tertiary phosphine complexes as precursors to carbonato and carbamoyl platinum(II) derivatives ‡
Abram, Ulrich; Dell’Amico, Daniela Belli; Calderazzo, Fausto; Marchetti, Lorella; Strähle, Joachim; Journal of the Chemical Society, Dalton Transactions  (1999) 4093–; doi:10.1039/a904868e

data_7027618
_publ_section_title
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 N,N-Diethylcarbamato tertiary phosphine complexes as precursors to
 carbonato and carbamoyl platinum(II) derivatives&#x200A;&#x2021;
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4093
_journal_paper_doi               10.1039/a904868e
_journal_year                    1999
_chemical_formula_moiety         'trans- * 2 C7H8'
_chemical_formula_sum            'C55 H56 Cl N O P2 Pt'
_chemical_formula_weight         1039.49
_chemical_name_systematic
; 
trans-chloro(N,N-diethylcarbamoyl)bis(triphenilphosphine)platinum(II) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                96.75(2)
_cell_angle_beta                 91.82(2)
_cell_angle_gamma                95.62(3)
_cell_formula_units_Z            2
_cell_length_a                   10.739(3)
_cell_length_b                   12.428(5)
_cell_length_c                   17.982(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.68
_cell_measurement_theta_min      8.30
_cell_volume                     2369.6(12)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'CAD4 SDP'
_computing_molecular_graphics    SCHAKAL
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/2 theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11976
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9317
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       cube
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.636
_refine_diff_density_min         -4.095
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   0.979
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         10119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.755
_refine_ls_restrained_S_obs      0.979
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_obs          0.0499
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+29.2847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3845
_refine_ls_wR_factor_obs         0.1314
_reflns_number_observed          8657
_reflns_number_total             10309
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904868esup1.cif
_cod_data_source_block           Pt(PPh3)2ClCONEt2
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'PSI SCAN' changed to
'psi-scan' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+29.2847P] 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^)+(0.0748P)^2^+29.2847P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7027618