(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')[1-(4-bromophenyl-κ<i>C</i>^2^)-3-methylimidazol-2-ylidene-κ<i>C</i>^2^]platinum(II)
Tenne, Mario; Unger, Yvonne; Strassner, Thomas; Acta Crystallographica Section C 68 (2012) m203–m205; doi:10.1107/S0108270112027783

data_2018562
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')[1-(4-bromophenyl-\k<i>C</i>^2^)-3-methylimidazol-2-ylidene-\k<i>C</i>^2^]platinum(II)
;
_journal_coeditor_code           EG3094
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m203
_journal_page_last               m205
_journal_paper_doi               10.1107/S0108270112027783
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pt (C10 H8 Br N2) (C5 H7 O2)]'
_chemical_formula_moiety         'C15 H15 Br N2 O2 Pt'
_chemical_formula_sum            'C15 H15 Br N2 O2 Pt'
_chemical_formula_weight         530.29
_chemical_name_systematic
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')[1-(4-bromophenyl-\k<i>C</i>^2^)-3-methylimidazol-2-ylidene-\k<i>C</i>^2^]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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.000
_cell_angle_beta                 100.625(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.5000(6)
_cell_length_b                   12.144(2)
_cell_length_c                   16.844(3)
_cell_measurement_reflns_used    960
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      26.723
_cell_measurement_theta_min      4.105
_cell_volume                     1507.8(4)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'direct methods using SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18494
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    11.960
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.0394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.803
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0101P)^2^+2.5298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0319
_refine_ls_wR_factor_ref         0.0351
_reflns_number_gt                2263
_reflns_number_total             2697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018562
_cod_database_fobs_code          2018562