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

data_4317336
_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            'C96.25 H72.75 Cl6.75 Co2 N12'
_chemical_formula_weight         1754.56
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.713(3)
_cell_length_b                   16.7108(19)
_cell_length_c                   24.847(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.17
_cell_volume                     8456.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            152401
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;

;
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         25894
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+3.5989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                18951
_reflns_number_total             25894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101694z_si_001_1.cif
_cod_data_source_block           Co-Helicate
_cod_original_cell_volume        8456.1(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4317336