Urease inhibition and anti-leishmanial assay of substituted benzoylguanidines and their copper(ii) complexes.
Murtaza, Ghulam; Badshah, Amin; Said, Muhammad; Khan, Hizbullah; Khan, Ajmal; Khan, Samreen; Siddiq, Sadia; Choudhary, M. Iqbal; Boudreau, Josée; Fontaine, Frédéric-Georges; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9202–9211; doi:10.1039/c1dt10464k

data_7016423
_publ_section_title
;
 Urease inhibition and anti-leishmanial assay of substituted
 benzoylguanidines and their copper(ii) complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9202
_journal_page_last               9211
_journal_paper_doi               10.1039/c1dt10464k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36 H38 Cl2 Cu N6 O2'
_chemical_formula_weight         721.16
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   40.2231(18)
_cell_length_b                   40.2231(18)
_cell_length_c                   11.5607(11)
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.34
_cell_volume                     16198.2(19)
_computing_cell_refinement       'APEX 2 (Bruker, 2005b)'
_computing_data_collection       'APEX 2 (Bruker, 2005b)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            67939
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.8445
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 2005a)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6750
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+17.0489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                6097
_reflns_number_total             8841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10464k.txt
_cod_data_source_block           bad004
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7016423