Crystal structure of [5-bromo-2-(pyridin-2-yl-<i>{κ</i>N})phenyl-<i>{κ</i>C}^1^](pentane-2,4-dionato-<i>{κ</i>}^2^<i>O</i>,<i>O</i>')platinum(II)
Fukuda, Keito; Sugaya, Tomoaki; Ishihara, Koji; Acta Crystallographica Section E 71 (2015) 1259–1261; doi:10.1107/S2056989015017478

data_2241168
_publ_section_title
;
 Crystal structure of
 [5-bromo-2-(pyridin-2-yl-<i>{\k</i>N})phenyl-<i>{\k</i>C}^1^](pentane-2,4-dionato-<i>{\k</i>}^2^<i>O</i>,<i>O</i>')platinum(II)
;
_journal_coeditor_code           WM5214
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1259
_journal_page_last               1261
_journal_paper_doi               10.1107/S2056989015017478
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pt (C11 H7 Br N) (C5 H7 O2)]'
_chemical_formula_moiety         'C16 H14 Br N O2 Pt'
_chemical_formula_sum            'C16 H14 Br N O2 Pt'
_chemical_formula_weight         527.28
_chemical_name_systematic
'[5-Bromo-2-(pyridin-2-yl-<i>\kN</i>)phenyl-\k<i>C</i>^1^](pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')platinum(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.3970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.557(2)
_cell_length_b                   17.876(2)
_cell_length_c                   19.832(2)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.28
_cell_volume                     6222.4(12)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and MERCURY (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35025
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.626
_exptl_absorpt_coefficient_mu    11.591
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_description       lath
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.662
_refine_diff_density_min         -1.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+16.0306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                6001
_reflns_number_total             7103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5214sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6222.4(13)
_cod_database_code               2241168
_shelx_estimated_absorpt_t_min   0.229
_shelx_estimated_absorpt_t_max   0.801
_shelx_hkl_checksum              59903
_shelx_res_checksum              96257
_shelxl_version_number           2.014
_cod_database_fobs_code 2241168