<i>cis</i>-Dichloro(dimethylaminomethylene)(triphenylphosphine)palladium(II) acetone solvate
McCrindle, Robert; McAlees, Alan J.; Zang, Erle; Ferguson, George; Acta Crystallographica Section C 56 (2000) e132–e133; doi:10.1107/S0108270100003838

data_2010864
_publ_section_title
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 <i>cis</i>-Dichloro(dimethylaminomethylene)(triphenylphosphine)palladium(II)
 acetone solvate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e132
_journal_page_last               e133
_journal_paper_doi               10.1107/S0108270100003838
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pd Cl2 (C3 H7 N) (C18 H15 P1)], C3 H6 O'
_chemical_formula_moiety         'C21 H22 Cl2 N P Pd, C3 H6 O'
_chemical_formula_sum            'C24 H28 Cl2 N O P Pd'
_chemical_formula_weight         554.74
_chemical_name_systematic
;
cis-Dichloro(dimethylaminomethylene)(triphenylphosphine)palladium(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'
_cell_angle_alpha                91.279(16)
_cell_angle_beta                 107.901(16)
_cell_angle_gamma                107.173(15)
_cell_formula_units_Z            2
_cell_length_a                   8.9821(14)
_cell_length_b                   10.8560(18)
_cell_length_c                   14.3002(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      10.65
_cell_measurement_theta_min      9.39
_cell_volume                     1257.9(4)
_computing_cell_refinement
'SET4 and CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5768
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  .907
_exptl_absorpt_correction_T_min  .810
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSO in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             564
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .14
_refine_diff_density_max         .378
_refine_diff_density_min         -.321
_refine_ls_extinction_coef       .0132(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.3092P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .063
_reflns_number_gt                4660
_reflns_number_total             5768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0248.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        1257.9(3)
_cod_database_code               2010864