Dichloro(norbornadiene)platinum(II): a comparison with dichloro(cyclooctadiene)platinum(II)
Butikofer, Jeffrey L.; Kalberer, Eric W.; Schuster, William C.; Roddick, Dean M.; Acta Crystallographica Section C 60 (2004) m353–m354; doi:10.1107/S0108270104012491

data_2014206
_publ_section_title
;
 Dichloro(norbornadiene)platinum(II): a comparison with
 dichloro(cyclooctadiene)platinum(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m353
_journal_page_last               m354
_journal_paper_doi               10.1107/S0108270104012491
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pt1 Cl2 (C7 H8)]'
_chemical_formula_moiety         'C7 H8 Cl2 Pt1'
_chemical_formula_sum            'C7 H8 Cl2 Pt'
_chemical_formula_weight         358.12
_chemical_name_common            Dichloro(norbornadiene)platinum(II)
_chemical_name_systematic
;
(bicyclo[2.2.1]hepta-2,5-diene)dichloroplatinum(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.507(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8717(17)
_cell_length_b                   11.5173(12)
_cell_length_c                   12.6441(13)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.75
_cell_volume                     1615.0(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2291
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.953
_exptl_absorpt_correction_T_max  0.2371
_exptl_absorpt_correction_T_min  0.0804
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXL97; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.003
_refine_diff_density_min         -2.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w =1 /[\s^2^(Fo^2^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                1559
_reflns_number_total             1843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1667.cif
_cod_data_source_block           I
_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        1615.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H8 Cl2 Pt1'
_cod_database_code               2014206
_cod_database_fobs_code          2014206