Synthesis and structural analysis of copper(II) pyridine amide complexes as HIV-1 protease inhibitors
Lebon, Florence; Ledecq, Marie; Benatallah, Zohra; Sicsic, Sames; Lapouyade, René; Kahn, Olivier; Garçon, Arnaud; Reboud-Ravaux, Michèle; Durant, François; Journal of the Chemical Society, Perkin Transactions 2  (1999) 795–; doi:10.1039/a809270b

data_7212988
_publ_section_title
;
 Synthesis and structural analysis of copper(II) pyridine amide complexes
 as HIV-1 protease inhibitors
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              795
_journal_paper_doi               10.1039/a809270b
_journal_year                    1999
_chemical_formula_sum            'C36 H32 Cl2 Cu N4 O12'
_chemical_formula_weight         847.1
_chemical_name_systematic
; 
 ? 
;
_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                88.050(5)
_cell_angle_beta                 72.984(5)
_cell_angle_gamma                64.944(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5440(10)
_cell_length_b                   8.8580(10)
_cell_length_c                   13.7070(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      2.1
_cell_volume                     893.77(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius-cad-4
_diffrn_measurement_method       omega-2-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3518
_diffrn_reflns_theta_max         71.91
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             435
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         .547
_refine_diff_density_min         -1.008
_refine_diff_density_rms         .064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         0.071
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0522P)^2^+0.7501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1135
_refine_ls_wR_factor_obs         0.1116
_reflns_number_observed          3232
_reflns_number_total             3518
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809270bsup1.cif
_cod_data_source_block           zb35
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0522P)^2^+0.7501P] 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^)+( 0.0522P)^2^+0.7501P] 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        893.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H32 Cl2 Cu1 N4 O12'
_cod_database_code               7212988