(±)-Di-μ-chlorido-(μ-<i>N</i>,<i>N</i>'-{[3,3'-methylenebis(2,4,6-trimethyl-3,1-phenylene)]dimethylene}bis(2-methylpropan-2-amine))bis[chloridopalladium(II)]
Chahen, Ludovic; Therrien, Bruno; Süss-Fink, Georg; Acta Crystallographica Section E 63 (2007) m2687–m2687; doi:10.1107/S1600536807047745

data_2215876
_publ_section_title
(+-)-Di-\m-chlorido-(\m-<i>N</i>,<i>N</i>'-{[3,3'-methylenebis(2,4,6-trimethyl-3,1-phenylene)]dimethylene}bis(2-methylpropan-2-amine))bis[chloridopalladium(II)]
_journal_coeditor_code           DN2236
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2687
_journal_page_last               m2687
_journal_paper_doi               10.1107/S1600536807047745
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 Cl4 (C29 H46 N2)]'
_chemical_formula_moiety         'C29 H46 Cl4 N2 Pd2'
_chemical_formula_sum            'C29 H46 Cl4 N2 Pd2'
_chemical_formula_weight         777.28
_chemical_name_systematic
;(+-)-Di-\m-chlorido-[\m-<i>N</i>,<i>N</i>'-{[3,3'-methylenebis(2,4,6-trimethyl-
3,1-phenylene)]dimethylene}bis(2-methylpropan-2-
amine)]bis[chloridopalladium(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7173(11)
_cell_length_b                   14.7968(8)
_cell_length_c                   23.1967(18)
_cell_measurement_reflns_used    8003
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.05
_cell_volume                     6424.5(7)
_computing_cell_refinement
'CELL in <i>IPDS Software</i> (Stoe & Cie, 2000)'
_computing_data_collection
'EXPOSE in <i>IPDS Software</i> (Stoe & Cie, 2000)'
_computing_data_reduction
'INTEGRATE in <i>IPDS Software</i> (Stoe & Cie, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  0.1062
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47318
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0695P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                4450
_reflns_number_total             6218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2236.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2215876
_cod_database_fobs_code          2215876