Bis[2,6-bis(dipiperidin-1-ylphosphanyloxy)phenyl]bromidopalladium(II)
Bolliger, Jeanne L.; Blacque, Olivier; Frech, Christian M.; Acta Crystallographica Section E 63 (2007) m3086–m3086; doi:10.1107/S1600536807059405

data_2216809
_publ_section_title
;
 Bis[2,6-bis(dipiperidin-1-ylphosphanyloxy)phenyl]bromidopalladium(II)
;
_journal_coeditor_code           SU2024
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3086
_journal_page_last               m3086
_journal_paper_doi               10.1107/S1600536807059405
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd Br (C26 H43 N4 O2 P2)]'
_chemical_formula_moiety         'C26 H43 Br N4 O2 P2 Pd'
_chemical_formula_sum            'C26 H43 Br N4 O2 P2 Pd'
_chemical_formula_weight         691.9
_chemical_name_systematic
;
Bis[2,6-bis(dipiperidin-1-ylphosphanyloxy)phenyl]bromidopalladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.635(18)
_cell_angle_beta                 70.676(17)
_cell_angle_gamma                73.847(17)
_cell_formula_units_Z            2
_cell_length_a                   9.8843(15)
_cell_length_b                   12.3457(19)
_cell_length_c                   13.815(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      3.1
_cell_volume                     1509.9(4)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
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_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.711
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.1788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                4431
_reflns_number_total             4989
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2024.cif
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_cod_original_cell_volume        1510.0(4)
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