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_2311941
_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_coeditor_code           KU3207
_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_iupac          '[Pd Cl2 (C16 H16 F4 N2 O2)]'
_chemical_formula_moiety         'C16 H16 Cl2 F4 N2 O2 Pd'
_chemical_formula_sum            'C16 H16 Cl2 F4 N2 O2 Pd'
_chemical_formula_weight         521.61
_chemical_name_systematic
'{4,4'-Bis[(2,2-difluoroethoxy)methyl]-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>'}dichloridopalladium and -platinum'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7401(2)
_cell_length_b                   16.5086(4)
_cell_length_c                   28.3013(7)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      2.57
_cell_volume                     3616.29(16)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            59415
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.467
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1996)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+5.2894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                3173
_reflns_number_total             3702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3207sup1.cif
_cod_data_source_block           i12726
_cod_database_code               2311941
_shelx_hkl_checksum              23475
_shelx_res_checksum              99738
_shelxl_version_number           .2013