Di-μ-bromo-bis{[(2,4,6-tris-<i>tert</i>-butylphenyl)phosphanediylmethyl-<i>P</i>]phenyl-<i>C</i>^2^}dipalladium
Chentit, Mostafa; Geoffroy, Michel; Bernardinelli, Gérald; Acta Crystallographica Section C 53 (1997) 866–868; doi:10.1107/S0108270197003235

data_2006332
_publ_contact_author
; Dr Gerald Bernardinelli
  Laboratoire de Cristallographie
  Universit\'e de Gen\`eve
  24, quai E. Ansermet
  CH - 1211 GENEVE 4
  Switzerland
;
_publ_section_title
Di-\m-bromo-bis{[(2,4,6-tris-<i>tert</i>-butylphenyl)phosphanediylmethyl-<i>P</i>]phenyl-<i>C</i>^2^}dipalladium
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              866
_journal_page_last               868
_journal_paper_doi               10.1107/S0108270197003235
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C50 H68 P2 Br2 Pd2'
_chemical_formula_iupac          '[Pd2 Br2 (C25 H34 P)2]'
_chemical_formula_moiety         'C50 H68 P2 Br2 Pd2'
_chemical_formula_structural     (Pd_Br_C25_H34_P)2
_chemical_formula_sum            'C50 H68 Br2 P2 Pd2'
_chemical_formula_weight         1103.6
_chemical_melting_point          522
_chemical_name_systematic
;
di-\m-bromo-bis{[(2,4,6-tris-tert-butylphenyl)phosphanediylmethyl-P]phenyl)-
dipalladium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.010(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   14.1560(10)
_cell_length_b                   19.536(3)
_cell_length_c                   9.2244(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      33
_cell_measurement_theta_min      26
_cell_volume                     2464.0(4)
_computing_cell_refinement
'LATCON Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_data_collection       CAD4_software_(Enraf-Nonius,_1989)
_computing_data_reduction
'REFCA LSABS (Blanc, Schwarzenbach & Flack, 1991) and SORTRF Xtal3.2'
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)_in_Xtal3.2
_computing_publication_material  BONDLA_CIFIO_Xtal3.2
_computing_structure_refinement  CRYLSQ_Xtal3.2
_computing_structure_solution    'MULTAN87 (Main et al., 1987)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf-Nonius_CAD4_4circle_diffractometer
_diffrn_measurement_method       \w/2\q_scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focus_Philips_t
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .048
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3224
_diffrn_reflns_theta_max         53
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.628
_exptl_absorpt_correction_T_max  .777879
_exptl_absorpt_correction_T_min  .456776
_exptl_absorpt_correction_type   Analytical_integration
_exptl_absorpt_process_details   'Xtal3.2 LSABS (Blanc & schwarzenbach 1991)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         .751
_refine_diff_density_min         -.815
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.01E-4(1)
_refine_ls_extinction_method     Zachariasen_(1968)
_refine_ls_goodness_of_fit_all   2.228
_refine_ls_goodness_of_fit_obs   2.399
_refine_ls_hydrogen_treatment    'refxyz except for methyl groups'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         .00079
_refine_ls_shift/esd_mean        .00004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .035
_refine_ls_wR_factor_obs         .034
_reflns_number_observed          2444
_reflns_number_total             2860
_reflns_observed_criterion       refl_observed_if_F____>_4.00_sigma(F___)
_cod_data_source_file            pa1251.cif
_cod_data_source_block           TAFA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 'w = 1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C50 H68 P2 Br2 Pd2'
_cod_database_code               2006332