Structure du bis(π-allylhimachalène)-α,α-dichlorodipalladium
Chiaroni, A.; Riche, C.; El Firdoussi, L.; Benharref, A.; Karim, A.; Acta Crystallographica Section C 49 (1993) 365–368; doi:10.1107/S0108270192010552

data_2001996
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      C.N.R.S.
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
;
 Structure du bis(\p-allylhimachal\`ene)-\a,\a-dichlorodipalladium
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              365
_journal_page_last               368
_journal_paper_doi               10.1107/S0108270192010552
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C30 H46 Cl2 Pd2'
_chemical_formula_weight         690.40
_chemical_name_systematic
;
 bis(\p-allylhimachal\`ene) \a,\a-dichlorodipalladium
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
; International Tables for X-ray Crystallography (1974, Tome IV,
Tableau 2.2B)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.059(7)
_cell_length_b                   10.226(7)
_cell_length_c                   29.416(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      4.00
_cell_volume                     3026(3)
_computing_data_collection       'Philips  PW1100/20 software 1974'
_computing_data_reduction        'PHIL (Riche, 1981)'
_computing_molecular_graphics    'R3M  (Riche, 1983) et ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4109
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.37
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_description       Prisme
_exptl_crystal_F_000             1408.01
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.86
_refine_diff_density_min         -1.00
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2720
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          2797
_reflns_number_total             3245
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            pa1026.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^2^]' 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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3026.(3)
_cod_database_code               2001996