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_7031008
_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         'C22 H33 Cu2 I2 N5 O2 P2'
_chemical_formula_sum            'C22 H33 Cu2 I2 N5 O2 P2'
_chemical_formula_weight         842.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.5610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4251(7)
_cell_length_b                   22.1496(14)
_cell_length_c                   12.9548(8)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.43
_cell_volume                     2965.4(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.979
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.170
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.784
_exptl_transmission_factor_min   0.458
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0182P)^2^+2.3570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6932
_reflns_number_total             7857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00832d2.cif
_cod_data_source_block           MSB448_0m
_cod_database_code               7031008
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.784
_shelxl_version_number           2014-3
_shelx_res_checksum              25511
_shelx_hkl_checksum              67339