Metallo-supramolecular libraries: triangles, polymers and double-helicates assembled by copper(i) coordination to directly linked bis-pyridylimine ligands
Tuna, Floriana; Hamblin, Jacqueline; Jackson, Alexander; Clarkson, Guy; Alcock, Nathaniel W.; Hannon, Michael J.; Dalton Transactions  (2003) 2141–; doi:10.1039/b211005a

data_7012445
_publ_section_title
;
 Metallo-supramolecular libraries: triangles, polymers and
 double-helicates assembled by copper(i) coordination to directly
 linked bis-pyridylimine ligands
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2141
_journal_paper_doi               10.1039/b211005a
_journal_year                    2003
_chemical_formula_sum            'C48 H53 Cu3 F18 N14 O0.5 P3'
_chemical_formula_weight         1459.57
_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                97.193(10)
_cell_angle_beta                 102.657(11)
_cell_angle_gamma                110.031(11)
_cell_formula_units_Z            2
_cell_length_a                   12.3610(15)
_cell_length_b                   12.6347(13)
_cell_length_c                   21.7155(13)
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     3033.8(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.2260
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14388
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         9321
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0569P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                4099
_reflns_number_total             9321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211005a.txt
_cod_data_source_block           ft8
_cod_original_cell_volume        3033.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H53 Cu3 F18 N14 O0.50 P3'
_cod_database_code               7012445