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_7033319
_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_absolute_configuration ad
_chemical_formula_moiety         'C23 H16 Au N4 P'
_chemical_formula_sum            'C23 H16 Au N4 P'
_chemical_formula_weight         576.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.23 svn.r2946 for OlexSys, GUI svn.r4855)
;
_audit_update_record
;
2014-07-22 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.68635(13)
_cell_length_b                   12.11760(16)
_cell_length_c                   26.3295(4)
_cell_measurement_reflns_used    11530
_cell_measurement_temperature    297.6
_cell_measurement_theta_max      28.8057
_cell_measurement_theta_min      2.2797
_cell_volume                     2133.28(6)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.6
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
  1 omega  -39.00   77.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2424    0.0000 -180.0000 232

  2 omega   61.00   87.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2424  179.0000  120.0000 52

  3 omega  -50.00   31.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1642   77.0000  120.0000 162

  4 omega  -91.00  -54.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1642  179.0000 -150.0000 74

  5 omega  -90.00   46.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1642    0.0000  120.0000 272

  6 omega  -12.00   94.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2424   77.0000  -30.0000 212

  7 omega  -12.00   67.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2424   77.0000   90.0000 158

  8 omega  -38.00   52.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2424  -77.0000 -150.0000 180

  9 omega  -11.00   85.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2424   77.0000 -150.0000 192

 10 omega   46.00   85.00   0.5000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2424 -131.0000   63.0000 78
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0817476000
_diffrn_orient_matrix_UB_12      0.0201742000
_diffrn_orient_matrix_UB_13      -0.0144415000
_diffrn_orient_matrix_UB_21      -0.0676044000
_diffrn_orient_matrix_UB_22      0.0259977000
_diffrn_orient_matrix_UB_23      -0.0169726000
_diffrn_orient_matrix_UB_31      0.0022449000
_diffrn_orient_matrix_UB_32      0.0483927000
_diffrn_orient_matrix_UB_33      0.0151371000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32150
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.28
_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    6.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29450
_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    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
'Flack H D (1983), Acta Cryst. A39, 876-881, 2129 Friedel pairs''
;
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.7062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                4681
_reflns_number_total             5182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01542h1.cif
_cod_data_source_block           exp_288_abs
_cod_depositor_comments
'Adding full bibliography for 7033318--7033319.cif.'
_cod_database_code               7033319