A study on the inhibition of dihydrofolate reductase (DHFR) from Escherichia coli by gold(i) phosphane compounds. X-ray crystal structures of (4,5-dichloro-1H-imidazolate-1-yl)-triphenylphosphane-gold(i) and (4,5-dicyano-1H-imidazolate-1-yl)-triphenylphosphane-gold(i).
Galassi, Rossana; Oumarou, Camille Simon; Burini, Alfredo; Dolmella, Alessandro; Micozzi, Daniela; Vincenzetti, Silvia; Pucciarelli, Stefania; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3043–3056; doi:10.1039/c4dt01542h

data_7033318
_publ_section_title
;
 A study on the inhibition of dihydrofolate reductase (DHFR) from
 Escherichia coli by gold(i) phosphane compounds. X-ray crystal structures
 of (4,5-dichloro-1H-imidazolate-1-yl)-triphenylphosphane-gold(i) and
 (4,5-dicyano-1H-imidazolate-1-yl)-triphenylphosphane-gold(i).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3043
_journal_page_last               3056
_journal_paper_doi               10.1039/c4dt01542h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H16 Au Cl2 N2 P'
_chemical_formula_sum            'C21 H16 Au Cl2 N2 P'
_chemical_formula_weight         595.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-06
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2014-04-16 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                111.2580(16)
_cell_angle_beta                 99.3817(14)
_cell_angle_gamma                98.2152(15)
_cell_formula_units_Z            2
_cell_length_a                   9.24804(17)
_cell_length_b                   10.08252(18)
_cell_length_c                   12.06452(19)
_cell_measurement_reflns_used    8307
_cell_measurement_temperature    295.9
_cell_measurement_theta_max      30.1941
_cell_measurement_theta_min      2.2172
_cell_volume                     1009.10(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      295.9
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details
;
  1 omega  -38.00   -3.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6805  -77.0000  -60.0000 70

  2 omega  -17.00    8.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6805  -77.0000   30.0000 50

  3 omega    8.00   39.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6805 -131.0000   14.0000 62

  4 omega -106.00  -67.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6805  179.0000   60.0000 78

  5 omega  -88.00  -56.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6805  179.0000    0.0000 64

  6 omega  -86.00  -24.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6805  -77.0000   30.0000 124

  7 omega   -7.00   87.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805   38.0000  -30.0000 188

  8 omega  -49.00   48.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805  -38.0000  150.0000 194

  9 omega   34.00   63.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805  179.0000 -180.0000 58

 10 omega  -97.00  -63.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6805  -77.0000  150.0000 68

 11 omega   21.00   58.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805  -77.0000   60.0000 74

 12 omega  -37.00   17.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805  -77.0000   60.0000 108

 13 omega  -37.00   27.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805  -38.0000 -120.0000 128

 14 omega   -8.00   95.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805   77.0000 -180.0000 206

 15 omega   11.00   87.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805   77.0000   60.0000 152

 16 omega    1.00   87.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       24.6805 -131.0000   14.0000 172
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0541090000
_diffrn_orient_matrix_UB_12      0.0309099000
_diffrn_orient_matrix_UB_13      -0.0251347000
_diffrn_orient_matrix_UB_21      0.0582128000
_diffrn_orient_matrix_UB_22      0.0562588000
_diffrn_orient_matrix_UB_23      0.0032057000
_diffrn_orient_matrix_UB_31      0.0057409000
_diffrn_orient_matrix_UB_32      -0.0432036000
_diffrn_orient_matrix_UB_33      -0.0597150000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16888
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0340P)^2^+0.0333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                4856
_reflns_number_total             5453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01542h1.cif
_cod_data_source_block           exp_286_abs008
_cod_depositor_comments
'Adding full bibliography for 7033318--7033319.cif.'
_cod_database_code               7033318