Synthesis of Triple-Stranded Complexes Using Bis(dipyrromethene) Ligands
Zhan Zhang; David Dolphin; Inorganic Chemistry 49 (2010) 11550–11555; doi:10.1021/ic101694z

data_4317337
_publ_contact_author_address
;Department of Chemistry,

University of British Columbia,

2036 Main Mall, Vancouver

BC V6T1Z1 Canada

;
_publ_contact_author_email       david.dolphin@ubc.ca
_publ_contact_author_fax         1-604-822-9678
_publ_contact_author_name        'David Dolphin'
_publ_contact_author_phone       1-604-822-4571
_publ_section_title
;
 Synthesis of Triple-Stranded Complexes Using Bis(dipyrromethene) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11550
_journal_page_last               11555
_journal_paper_doi               10.1021/ic101694z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C94 H67 Cl3 Ga2 N12'
_chemical_formula_weight         1610.39
_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_method           SHELXL-97
_cell_angle_alpha                110.547(3)
_cell_angle_beta                 111.629(3)
_cell_angle_gamma                102.436(3)
_cell_formula_units_Z            2
_cell_length_a                   16.633(3)
_cell_length_b                   16.850(3)
_cell_length_c                   17.557(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.42
_cell_volume                     3933.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            77218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs 2008/4'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.114
_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     1002
_refine_ls_number_reflns         14227
_refine_ls_number_restraints     1392
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+7.3200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                10447
_reflns_number_total             14227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101694z_si_001_2.cif
_cod_data_source_block           Ga-Helicate
_cod_original_cell_volume        3932.9(12)
_cod_database_code               4317337