An unusual six-co-ordinate platinum(II) complex containing a neutral I2 ligand
Nagasawa, Isoroku; Makiura, Rie; Ishimaru, Shin’ichi; Kitagawa, Hiroshi; Ikeda, Ryuichi; Kimura, Noriyoshi; Chemical Communications  (2001) 1642–; doi:10.1039/b103648n

data_7115046
_publ_section_title
;
 An unusual six-co-ordinate platinum(II) complex containing a neutral I2
 ligand
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1642
_journal_paper_doi               10.1039/b103648n
_journal_year                    2001
_chemical_formula_moiety         'C12 H32 I6 P4 Pt'
_chemical_formula_structural     '[Pt I (C6 H12 P2)2 (I2)].I3'
_chemical_formula_sum            'C12 H32 I6 P4 Pt'
_chemical_formula_weight         1256.80
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6718(4)
_cell_length_b                   10.7317(5)
_cell_length_c                   30.9849(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      20.0
_cell_volume                     2883.55(19)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00472
_diffrn_orient_matrix_UB_12      -0.09145
_diffrn_orient_matrix_UB_13      0.00608
_diffrn_orient_matrix_UB_21      -0.02460
_diffrn_orient_matrix_UB_22      -0.01788
_diffrn_orient_matrix_UB_23      -0.03093
_diffrn_orient_matrix_UB_31      0.11256
_diffrn_orient_matrix_UB_32      -0.00007
_diffrn_orient_matrix_UB_33      -0.00694
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.084
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            4933
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.4
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.510
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.7778
_refine_diff_density_min         0.0000
_refine_ls_extinction_coef       0.00E+00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.346
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.040
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                2734
_reflns_number_total             4933
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b103648n.txt
_cod_data_source_block           '_MAKIURA5'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2883.6(3)
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_original_formula_sum        'C12 H32 I6 P4 Pt '
_cod_database_code               7115046