<i>cis</i>-[1,2-Bis(diphenylphosphino)ethene]dichloropalladium(II) bis(trichloromethane) solvate
Juanatey, Pilar; Suárez, Antonio; López, Margarita; Vila, José M.; Ortigueira, Juan M.; Fernández, Alberto; Acta Crystallographica Section C 55 (1999) IUC9900062–; doi:10.1107/S0108270199099345

data_2008621
_publ_section_title
;
 <i>cis</i>-[1,2-Bis(diphenylphosphino)ethene]dichloropalladium(II)
 bis(trichloromethane) solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900062
_journal_paper_doi               10.1107/S0108270199099345
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pd Cl2 (C26 H22 P2)], 2C1 H1 Cl3'
_chemical_formula_moiety         'C26 H22 Cl2 P2 Pd, 2C H Cl3'
_chemical_formula_sum            'C28 H24 Cl8 P2 Pd'
_chemical_formula_weight         812.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5125(2)
_cell_length_b                   18.2620(4)
_cell_length_c                   11.2164(2)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1681.62(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11988
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        15.74
_diffrn_standards_interval_count 'at the end of each set of frames'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.859
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.041
_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^)+(0.0607P)^2^+1.5920P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                3478
_reflns_number_total             4253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0124.cif
_cod_data_source_block           QA0124
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2008621