Dichloro[(5,6:12,13-η^4^)-pentacyclo[8.4.0.0^3,8^.0^4,14^.0^7,11^]tetradeca-5,12-diene]platinum(II)
Luong Duong; Hristos C. Karanikas; Amanda J. Watson; Markus Etzkorn; Daniel S. Jones; Acta Crystallographica Section E 62 (2006) m2960–m2962; doi:10.1107/S1600536806041717

data_2210850
_publ_section_title
Dichloro[(5,6:12,13-\h^4^)-pentacyclo[8.4.0.0^3,8^.0^4,14^.0^7,11^]tetradeca-5,12-diene]platinum(II)
_journal_coeditor_code           AC2050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2960
_journal_page_last               m2962
_journal_paper_doi               10.1107/S1600536806041717
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pt Cl2 (C14 H16)]'
_chemical_formula_moiety         'C14 H16 Cl2 Pt'
_chemical_formula_sum            'C14 H16 Cl2 Pt'
_chemical_formula_weight         450.26
_chemical_name_systematic
;
Dichloro[(5,6,12,13-\h)-pentacyclo[8.4.0.0^3,8^.0^4,14^.0^7,11^]tetradeca-
5,12-diene]platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.794(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6686(10)
_cell_length_b                   13.648(3)
_cell_length_c                   13.321(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.75
_cell_measurement_theta_min      4.65
_cell_volume                     1206.2(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2494
_diffrn_reflns_theta_full        69.95
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         4.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.584
_exptl_absorpt_correction_T_max  0.1414
_exptl_absorpt_correction_T_min  0.0186
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.649
_refine_diff_density_min         -2.33
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+4.3395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                2222
_reflns_number_total             2287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac2050.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210850
_cod_database_fobs_code          2210850