Side-chain conformations in the isomorphous polyfluorinated {4,4'-bis[(2,2-difluoroethoxy)methyl]-2,2'-bipyridine-κ<sup>2</sup>N,N'}dichloridopalladium and -platinum complexes.
Lu, Norman; Zheng, Jing Hung; Lu, Yi Jing; Chiang, Hsing Fang; Chu, Chun Wei; Thrasher, Joseph S.; Wen, Yuh Sheng; Liu, Ling Kang; Acta crystallographica. Section C, Structural chemistry 73 (2017) 930–936; doi:10.1107/S2053229617013857

data_2311939
_publ_section_title
;
 Side-chain conformations in the isomorphous polyfluorinated
 {4,4'-bis[(2,2-difluoroethoxy)methyl]-2,2'-bipyridine-\k<sup>2</sup>N,N'}dichloridopalladium
 and -platinum complexes.
;
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              930
_journal_page_last               936
_journal_paper_doi               10.1107/S2053229617013857
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C16 H14 Cl2 F6 N2 O2 Pd'
_chemical_formula_sum            'C16 H14 Cl2 F6 N2 O2 Pd'
_chemical_formula_weight         557.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.992(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2180(9)
_cell_length_b                   17.4137(18)
_cell_length_c                   12.1884(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1920.6(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12537
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.7605
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.215
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.850
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+2.3361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                2975
_reflns_number_total             3378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ku3207sup5.cif
_cod_data_source_block           a10168
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311939