1 : 2 Adducts of copper(i) halides with 1,2-bis(di-2-pyridylphosphino)ethane: solid state and solution structural studies and antitumour activity
Bowen, Richard J.; Navarro, Maribel; Shearwood, Anne-Marie J.; Healy, Peter C.; Skelton, Brian W.; Filipovska, Aleksandra; Berners-Price, Susan J.; Dalton Transactions  (2009) 10861–10870; doi:10.1039/b912281h

data_7002972
_publ_section_title
;
 1 : 2 Adducts of copper(i) halides with
 1,2-bis(di-2-pyridylphosphino)ethane: solid state and solution
 structural studies and antitumour activity
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10861
_journal_page_last               10870
_journal_paper_doi               10.1039/b912281h
_journal_year                    2009
_chemical_formula_moiety         'C88 H80 Cu2 N16 P8, 3(C2 H3 N), 2(Br)'
_chemical_formula_sum            'C94 H89 Br2 Cu2 N19 P8'
_chemical_formula_weight         2019.5
_chemical_name_systematic
;
?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-12-08T14:30:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.684(5)
_cell_angle_beta                 67.697(5)
_cell_angle_gamma                84.046(4)
_cell_formula_units_Z            1
_cell_length_a                   12.7223(6)
_cell_length_b                   12.7701(8)
_cell_length_c                   15.1170(9)
_cell_measurement_reflns_used    19330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.7156
_cell_measurement_theta_min      2.7743
_cell_volume                     2256.2(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0066293897
_diffrn_orient_matrix_UB_12      -0.0290464221
_diffrn_orient_matrix_UB_13      -0.035088733
_diffrn_orient_matrix_UB_21      -0.0226448608
_diffrn_orient_matrix_UB_22      0.046383183
_diffrn_orient_matrix_UB_23      -0.0178887287
_diffrn_orient_matrix_UB_31      0.0555605164
_diffrn_orient_matrix_UB_32      0.0110312982
_diffrn_orient_matrix_UB_33      -0.032011735
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44238
_diffrn_reflns_theta_full        32
_diffrn_reflns_theta_max         34.84
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         18283
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.15
_reflns_number_gt                11497
_reflns_number_total             18283
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b912281h.txt
_cod_data_source_block           mn6
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               7002972