Ligands with Cycloalkane Backbones. IV. Dichloro{(<i>S</i>,<i>S</i>)-<i>trans</i>-diphenyl[(2-diphenylphosphinyl)cyclohexyl]phosphinic acid ester}palladium(II)
Thurner, C. L.; Barz, M.; Spiegler, M.; Thiel, W. R.; Acta Crystallographica Section C 54 (1998) 227–228; doi:10.1107/S0108270197013231

data_2007036
_publ_section_title
;Ligands with Cycloalkane Backbones. IV.
 Dichloro{(<i>S</i>,<i>S</i>)-<i>trans</i>-diphenyl[(2-diphenylphosphinyl)cyclohexyl]phosphinic
 acid ester}palladium(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              227
_journal_page_last               228
_journal_paper_doi               10.1107/S0108270197013231
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pd Cl2 (C30 H30 O P2)]'
_chemical_formula_sum            'C30 H30 Cl2 O P2 Pd'
_chemical_formula_weight         645.84
_chemical_name_systematic
;
 dichloro{(S,S)-trans-diphenyl[(2-
diphenylphosphinyl)cyclohexyl]phosphinicacidester}palladium(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4070(10)
_cell_length_b                   8.4250(10)
_cell_length_c                   11.7770(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      17.99
_cell_volume                     1403.5(2)
_computing_cell_refinement       'MACH 3 software'
_computing_data_collection       'MACH 3 software (Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'MACH 3 (NONIUS)'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5708
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.99
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North, Phillips, Mathews, 1968)'
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   '-0.06 (2)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_obs          .0237
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.2831P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0634
_refine_ls_wR_factor_ref         0.0658
_reflns_number_observed          5234
_reflns_number_total             5485
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            sk1135.cif
_cod_data_source_block           thia
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.2831P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.2831P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        ' C30 H30 Cl2 O P2 Pd'
_cod_database_code               2007036