A novel bipyridine-based hexadentate tripodal framework with a strong preference for trigonal prismatic co-ordination geometries.
Knight, James C.; Alvarez, Santiago; Amoroso, Angelo J.; Edwards, Peter G.; Singh, Neha; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3870–3883; doi:10.1039/b924651g

data_7025048
_publ_section_title
;
 A novel bipyridine-based hexadentate tripodal framework with a strong
 preference for trigonal prismatic co-ordination geometries.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3870
_journal_page_last               3883
_journal_paper_doi               10.1039/b924651g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C31 H22 Cd N6 O, 2(C H4 O), 2(Cl O4)'
_chemical_formula_sum            'C33 H30 Cd Cl2 N6 O11'
_chemical_formula_weight         869.94
_chemical_name_common            aja0706
_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_method           SHELXL-97
_cell_angle_alpha                109.1960(10)
_cell_angle_beta                 94.1520(10)
_cell_angle_gamma                95.3900(10)
_cell_formula_units_Z            4
_cell_length_a                   14.7638(3)
_cell_length_b                   15.4130(3)
_cell_length_c                   15.9828(4)
_cell_measurement_reflns_used    59689
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     3398.86(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1097
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55061
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15553
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+5.7005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                10533
_reflns_number_total             15553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924651g.txt
_cod_data_source_block           aja0706
_cod_original_cell_volume        3398.85(13)
_cod_database_code               7025048