Dichloro[(4<i>S</i>,4'<i>S</i>)-4,4'-diisopropyl-2,2'-bi-1,3-oxazoline]palladium(II)
Kožíšek, Jozef; Fronc, Marek; Svoboda, Ingrid; Kapitán, Peter; Gracza, Tibor; Acta Crystallographica Section E 60 (2004) m1895–m1896; doi:10.1107/S1600536804029290

data_2204787
_publ_section_title
Dichloro[(4<i>S</i>,4'<i>S</i>)-4,4'-diisopropyl-2,2'-bi-1,3-oxazoline]palladium(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1895
_journal_page_last               m1896
_journal_paper_doi               10.1107/S1600536804029290
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     'C12 H20 Cl2 N2 O2 Pd'
_chemical_formula_iupac          '[Pd Cl2 (C12 H20 N2 O2)]'
_chemical_formula_moiety         'C12 H20 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C12 H20 Cl2 N2 O2 Pd'
_chemical_formula_weight         401.60
_chemical_melting_point          253.
_chemical_name_systematic
;
Dichloro[(4S,4'S)-4,4'-diisopropyl-2,2'-bi-1,3-oxazoline]palladium(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3388(13)
_cell_length_b                   12.790(3)
_cell_length_c                   10.196(2)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      3.23
_cell_volume                     803.0(3)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using '\w scans'
;
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5523
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'face-indexed (CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.558
_refine_ls_abs_structure_details 'Flack (1983), 1967 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.0084(12)
_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_all   1.082
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0239P)^2^+0.6348P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                3120
_reflns_number_total             3239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2204787
_cod_database_fobs_code          2204787