Dinuclear Copper(I) Complexes Containing Cyclodiphosphazane Derivatives and Pyridyl Ligands: Synthesis, Structural Studies, and Antiproliferative Activity toward Human Cervical and Breast Cancer Cells
Maravanji S. Balakrishna; D. Suresh; Ankit Rai; Joel T. Mague; Dulal Panda; Inorganic Chemistry 49 (2010) 8790–8801; doi:10.1021/ic100944d

data_4316582
_publ_section_title
;
 Dinuclear Copper(I) Complexes Containing Cyclodiphosphazane Derivatives
 and Pyridyl Ligands: Synthesis, Structural Studies, and Antiproliferative
 Activity toward Human Cervical and Breast Cancer Cells
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8790
_journal_page_last               8801
_journal_paper_doi               10.1021/ic100944d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C44 H67 Cu2 I2 N11 O4 P2'
_chemical_formula_sum            'C44 H67 Cu2 I2 N11 O4 P2'
_chemical_formula_weight         1256.91
_chemical_name_systematic
; 
 1,3-Di(tert-butyl)-2,4-di(4-methylpiperazinyl)-2,4-
bis(iodo(1,10-phenanthroline-\k^2^N,N')copper(I))-
[1,3,2,4]-diazadiphosphetidine tetrahydrate 
acetonitrile solvate
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.025(1)
_cell_angle_beta                 92.238(1)
_cell_angle_gamma                107.422(1)
_cell_formula_units_Z            2
_cell_length_a                   12.6096(9)
_cell_length_b                   14.843(1)
_cell_length_c                   14.939(1)
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      2.286
_cell_volume                     2582.0(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28663
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         22244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0267P)^2^+12.2532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                18663
_reflns_number_total             22244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100944d_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316582