Crystal structure of 2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-triisopropyl- phenyl)-pyridinium [2-(2,6-diisopropyl-phenylamido)-6-(2,4,6-triisopropyl- phenyl)-pyridinium]-(μ-chloro)-di(μ-oxo)-tetrachloro- tetrahydrofuran-dichromate(IV) pentane solvate, (C~32~H~45~N~2~)[ (C~32~H~44~N~2~)Cl~5~Cr~2~O~2~(C~4~H~8~O)] · C~5~H~12~
Dietel, A. M.; Irrgang, T.; Karthikeyan, S.; Kempe, R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 547–550; doi:

data_8102081
_publ_section_title
;
Crystal structure of 2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-triisopropyl-
phenyl)-pyridinium [2-(2,6-diisopropyl-phenylamido)-6-(2,4,6-triisopropyl-
phenyl)-pyridinium]-(\m-chloro)-di(\m-oxo)-tetrachloro-
tetrahydrofuran-dichromate(IV) pentane solvate, (C~32~H~45~N~2~)[
(C~32~H~44~N~2~)Cl~5~Cr~2~O~2~(C~4~H~8~O)] &#x00B7; C~5~H~12~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              547
_journal_page_last               550
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural
'(C32H45N2)[(C32H44N2)Cl5Cr2O2(C4H8O)] &#x00B7; C5H12'
_chemical_formula_sum            'C73 H109 Cl5 Cr2 N4 O3'
_chemical_formula_weight         1371.89
_chemical_name_systematic
;
2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-triisopropyl-phenyl)-pyridinium 
[2-(2,6-diisopropyl-phenylamido)-6-(2,4,6-triisopropyl-phenyl)-pyridinium]-
(\m-chloro)-di(\m-oxo)-tetrahydrofurane-trichloro-dichromate(IV) pentane 
solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.095(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.499(5)
_cell_length_b                   17.826(5)
_cell_length_c                   30.234(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_volume                     7814(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            99835
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        no
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         15537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.162
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                8968
_reflns_number_total             15537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1929.cff
_cod_data_source_block           k024
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102081