Dinuclear copper(I) complexes containing pyridyl-appended diazadiphosphetidines and aminobis(diphosphonite) ligands: Synthesis, structural studies and antiproliferative activity towards human cervical, human colon carcinoma and breast cancer cells
Balakrishna, Maravanji Shivaramaiah; Rashid, Aijaz; Ananthnag, Guddekoppa S.; Naik, Susmita; Mague, Joel T.; Panda, Dulal; Dalton Transactions  (2014) –; doi:10.1039/c4dt00832d

data_7031009
_publ_section_title
;
 Dinuclear copper(I) complexes containing pyridyl-appended
 diazadiphosphetidines and aminobis(diphosphonite) ligands: Synthesis,
 structural studies and antiproliferative activity towards human cervical,
 human colon carcinoma and breast cancer cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/c4dt00832d
_journal_year                    2014
_chemical_formula_moiety         'C56 H57 Cu2 I2 N3 O8 P2'
_chemical_formula_sum            'C56 H57 Cu2 I2 N3 O8 P2'
_chemical_formula_weight         1342.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                65.1230(10)
_cell_angle_beta                 81.6110(10)
_cell_angle_gamma                86.2930(10)
_cell_formula_units_Z            4
_cell_length_a                   10.9180(9)
_cell_length_b                   23.2001(18)
_cell_length_c                   24.1557(19)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.62
_cell_volume                     5491.5(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2008)'
_computing_structure_refinement  '<i>SHELXL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0608
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            95613
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         1.885
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.619
_refine_diff_density_max         2.617
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1323
_refine_ls_number_reflns         26750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+7.7660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19470
_reflns_number_total             26750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00832d2.cif
_cod_data_source_block           MSB525_0m
_cod_database_code               7031009
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2014-3
_shelx_res_checksum              4552
_shelx_hkl_checksum              62377