Pseudosymmetry in a cyclopalladated compound
Raven, William; Kalf, Irmgard; Englert, Ulli; Acta Crystallographica Section C 68 (2012) m223–m225; doi:10.1107/S0108270112030776

data_2018585
_publ_section_title
;
 Pseudosymmetry in a cyclopalladated compound
;
_journal_coeditor_code           YF3015
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m223
_journal_page_last               m225
_journal_paper_doi               10.1107/S0108270112030776
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd (C8 H10 N) Cl (C9 H7 N)], 0.5C3 H6 O'
_chemical_formula_moiety         'C17 H17 Cl N2 Pd, 0.5(C3 H6 O)'
_chemical_formula_sum            'C18.5 H20 Cl N2 O0.5 Pd'
_chemical_formula_weight         420.21
_chemical_melting_point          413
_chemical_name_common            Pd1a-Qu
_chemical_name_systematic
;
(<i>SP</i>-4--4)-(<i>R</i>)-[2-(1-aminoethyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]-
chlorido(quinoline-\k<i>N</i>)palladium(II) acetone hemisolvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.369(3)
_cell_angle_beta                 95.465(3)
_cell_angle_gamma                95.802(3)
_cell_formula_units_Z            4
_cell_length_a                   11.9699(18)
_cell_length_b                   12.3754(19)
_cell_length_c                   12.4793(19)
_cell_measurement_reflns_used    21565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.11
_cell_measurement_theta_min      2
_cell_volume                     1767.6(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker D8 goniometer with a SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21565
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Bruker, 1999?)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.770
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         14570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                11833
_reflns_number_total             14570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3015.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18.5 H20 Cl1 N2 O0.5 Pd1'
_cod_database_code               2018585
_cod_database_fobs_code          2018585