Different positions of the formally isolobal moieties H+ and (AuPPh3)+ in N-(5-methoxyquinolyl-8)-2,4,6-trinitroaniline and its auration product
Kuz’mina, Lyudmila G.; Churakov, Andrei V.; Bagatur’yants, Alexander A.; Howard, Judith A. K.; Chemical Communications  (2001) 1394–; doi:10.1039/b102938j

data_7111176
_publ_section_title
;
 Different positions of the formally isolobal moieties H+ and (AuPPh3)+ in
 N-(5-methoxyquinolyl-8)-2,4,6-trinitroaniline and its auration product
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1394
_journal_paper_doi               10.1039/b102938j
_journal_year                    2001
_chemical_formula_sum            'C34 H25 Au N5 O7 P'
_chemical_formula_weight         843.53
_chemical_name_systematic
; 
[5-methoxy-8-({2,4,6-trinitrophenyl}amino)quinolinyl-1]
(triphenylphosphine)gold(I)

;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                74.43(1)
_cell_angle_beta                 77.98(1)
_cell_angle_gamma                82.33(1)
_cell_formula_units_Z            2
_cell_length_a                   7.581(2)
_cell_length_b                   13.085(1)
_cell_length_c                   16.626(1)
_cell_measurement_temperature    150.0(2)
_cell_volume                     1548.6(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       \w
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10498
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    4.861
_exptl_absorpt_correction_T_max  0.97352
_exptl_absorpt_correction_T_min  0.74362
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_goodness_of_fit_obs   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_obs          0.0694
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+21.9585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1588
_refine_ls_wR_factor_obs         0.1267
_reflns_number_observed          4974
_reflns_number_total             6393
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            b102938jsup1.cif
_cod_data_source_block           abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+21.9585P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0188P)^2^+21.9585P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1548.68(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111176