Copper(II) complex of methionine conjugated bis-pyrazole based ligand promotes dual pathway for DNA cleavage.
Bhattacharyya, Sudipta; Sarkar, Amrita; Dey, Suman Kr; Jose, Gregor P.; Mukherjee, Arindam; Sengupta, Tapas K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11709–11719; doi:10.1039/c3dt51296g

data_7023408
_publ_section_title
;
 Copper(II) complex of methionine conjugated bis-pyrazole based ligand
 promotes dual pathway for DNA cleavage.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11709
_journal_page_last               11719
_journal_paper_doi               10.1039/c3dt51296g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C36 H52 Cu N10 O6 S2, 2(Cl O4), (CH2Cl2)'
_chemical_formula_sum            'C37 H54 Cl4 Cu N10 O14 S2'
_chemical_formula_weight         1132.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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-97
_cell_angle_alpha                71.247(2)
_cell_angle_beta                 69.310(2)
_cell_angle_gamma                85.255(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9216(11)
_cell_length_b                   11.5633(11)
_cell_length_c                   13.5707(13)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.32
_cell_volume                     1517.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  "'SHELXS-97 (Sheldrick, 2008)"
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18417
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS,Sheldrick,bruker,2001)
_exptl_crystal_colour            rhombic
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             673
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.097
_platon_squeeze_details
;
;
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.125(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9750
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+1.1806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                8776
_reflns_number_total             9750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51296g.txt
_cod_data_source_block           mo_am_094_as_013_0m
_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 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7023408