Chlorido[(1,2,5,6-η)-1,3,5,7-cyclooctatetraene]phenylplatinum(II)
Song, Ah-Ran; Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 63 (2007) m2163–m2163; doi:10.1107/S1600536807034083

data_2214623
_publ_section_title
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 Chlorido[(1,2,5,6-\h)-1,3,5,7-cyclooctatetraene]phenylplatinum(II)
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_journal_coeditor_code           DN2218
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2163
_journal_page_last               m2163
_journal_paper_doi               10.1107/S1600536807034083
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt (C6 H5) Cl (C8 H8)]'
_chemical_formula_moiety         'C14 H13 Cl Pt'
_chemical_formula_sum            'C14 H13 Cl Pt'
_chemical_formula_weight         411.78
_chemical_name_systematic
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Chlorido[(1,2,5,6-\h)-1,3,5,7-cyclooctatetraene]phenylplatinum(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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.1990(10)
_cell_angle_beta                 105.0240(10)
_cell_angle_gamma                99.4660(10)
_cell_formula_units_Z            8
_cell_length_a                   13.1746(9)
_cell_length_b                   13.5924(9)
_cell_length_c                   14.7998(10)
_cell_measurement_reflns_used    4742
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.353
_cell_measurement_theta_min      2.265
_cell_volume                     2521.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14816
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.308
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.571169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                7293
_reflns_number_total             10050
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2218.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               2214623
_cod_database_fobs_code          2214623