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_7104379
_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            'C54 H44 B2 Cl4 F4 N8 Ni'
_chemical_formula_weight         1103.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.249(2)
_cell_length_b                   8.5705(7)
_cell_length_c                   27.197(2)
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.06
_cell_measurement_theta_min      2.37
_cell_volume                     5186.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14428
_diffrn_reflns_theta_full        22.43
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+12.7278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2133
_reflns_number_total             3328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820461f.txt
_cod_data_source_block           compound12
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7104379