Self-assembly of oligomeric linear dipyrromethene metal complexes.
Miao, Qing; Shin, Ji-Young; Patrick, Brian O; Dolphin, David; Chemical communications (Cambridge, England) 34 (2009) 2541–2543; doi:10.1039/b820461f

data_7104383
_publ_section_title
;
 Self-assembly of oligomeric linear dipyrromethene metal complexes.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2541
_journal_page_last               2543
_journal_paper_doi               10.1039/b820461f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C86 H74 B2 Cl6 Co2 F4 N12'
_chemical_formula_weight         1703.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.666(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4104(15)
_cell_length_b                   26.078(2)
_cell_length_c                   12.7437(14)
_cell_measurement_reflns_used    5141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.36
_cell_volume                     4017.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29741
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7078
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+6.8338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                4797
_reflns_number_total             7078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820461f.txt
_cod_data_source_block           compound16
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7104383