Haloaurate and halopalladate imidazolium salts: structures, properties, and use as precursors for catalytic metal nanoparticles.
Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Brown, Christopher M.; Beer, Paul D.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1385–1393; doi:10.1039/c2dt31984e

data_7020781
_publ_section_title
;
 Haloaurate and halopalladate imidazolium salts: structures, properties,
 and use as precursors for catalytic metal nanoparticles.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1385
_journal_page_last               1393
_journal_paper_doi               10.1039/c2dt31984e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(C15 H29 N2), Br1.78 Cl2.22 Pd'
_chemical_formula_sum            'C30 H58 Br1.78 Cl2.22 N4 Pd'
_chemical_formula_weight         802.16
_chemical_melting_point          307
_chemical_name_systematic
;
1,3-Dihexyl-1H-imidazol-3-ium tetrahalopalladate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-07-02
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                82.14(2)
_cell_angle_beta                 78.97(2)
_cell_angle_gamma                68.59(2)
_cell_formula_units_Z            1
_cell_length_a                   7.682(4)
_cell_length_b                   9.105(6)
_cell_length_c                   13.838(10)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     882.1(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device       area
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Si(1 1 1) double-crystal monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11211
_diffrn_reflns_theta_full        25.040
_diffrn_reflns_theta_max         31.696
_diffrn_reflns_theta_min         2.335
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             412.043
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9192
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0000947
_refine_ls_shift/su_mean         0.0000182
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
23.9 29.2 11.2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0694
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0694
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5033
_reflns_number_total             5435
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.48
_oxford_diffrn_Wilson_scale      1.08
_oxford_refine_ls_r_factor_ref   0.0452
_oxford_refine_ls_scale          0.8296(17)
_oxford_reflns_number_all        5425
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 034CJS10
_cod_data_source_file            c2dt31984e.txt
_cod_data_source_block           4b
_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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H58 Br1.78 Cl2.22 N4 Pd1'
_cod_database_code               7020781