Chlorometallate and palladium cluster complexes of wide-span diimine and diamine ligands.
Hart, John S.; Parsons, Simon; Love, Jason B.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12025–12027; doi:10.1039/c1dt10861a

data_7017267
_publ_section_title
;
 Chlorometallate and palladium cluster complexes of wide-span diimine and
 diamine ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12025
_journal_page_last               12027
_journal_paper_doi               10.1039/c1dt10861a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C36 H50 Cl6 N2 Pd3'
_chemical_formula_sum            'C36 H50 Cl6 N2 Pd3'
_chemical_formula_weight         1042.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.312(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.708(3)
_cell_length_b                   18.709(3)
_cell_length_c                   14.422(2)
_cell_measurement_reflns_used    2506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1241
_cell_measurement_theta_min      3.1146
_cell_volume                     4156.0(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14947
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.1930
_exptl_crystal_size_mid          0.0361
_exptl_crystal_size_min          0.0311
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+10.7224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                5844
_reflns_number_total             7313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10861a.txt
_cod_data_source_block           simon_b
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4155.9(12)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7017267