<i>cis</i>-Dichloridobis(trimethoxyphosphine)palladium(II) at 125K
Slawin, Alexandra M. Z.; Waddell, Paul G.; Woollins, J. Derek; Acta Crystallographica Section E 65 (2009) m1391–; doi:10.1107/S1600536809041919

data_2223738
_publ_section_title
;
 <i>cis</i>-Dichloridobis(trimethoxyphosphine)palladium(II) at 125K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1391
_journal_paper_doi               10.1107/S1600536809041919
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd Cl2 (C3 H9 O3 P)2]'
_chemical_formula_moiety         'C6 H18 Cl2 O6 P2 Pd'
_chemical_formula_sum            'C6 H18 Cl2 O6 P2 Pd'
_chemical_formula_weight         425.46
_chemical_name_systematic
;
<i>cis</i>-Dichloridobis(trimethoxyphosphine)palladium(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.086(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.8059(19)
_cell_length_b                   16.897(5)
_cell_length_c                   13.374(4)
_cell_measurement_reflns_used    7139
_cell_measurement_temperature    125.1
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.1
_cell_volume                     1514.2(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'SCXmini (Rigaku, 2006)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Crystal Structure (Rigaku, 2006)'
_computing_publication_material  'Crystal Structure (Rigaku, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125.1
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6333
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_details 'Flack,(1983), 1308 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2639
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s\^2\^(Fo\^2\^)+(0.0247P)\^2\^+0.0000P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2338
_reflns_number_total             2639
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            fi2085.cif
_cod_data_source_block           I
_cod_original_cell_volume        1514.2(7)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2223738
_cod_database_fobs_code          2223738