Metal complexes of dipyrromethenes linked by rigid spacer arms
Ma, Li; Shin, Ji-Young; Patrick, Brian O.; Dolphin, David; CrystEngComm 10 (2008) 1531–; doi:10.1039/b814586e

data_7202459
_publ_section_title
;
 Metal complexes of dipyrromethenes linked by rigid spacer arms
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1531
_journal_paper_doi               10.1039/b814586e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C90 H80 Cl6 Co2 N10'
_chemical_formula_weight         1632.20
_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                90.743(3)
_cell_angle_beta                 92.110(2)
_cell_angle_gamma                102.012(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5936(9)
_cell_length_b                   18.5791(12)
_cell_length_c                   24.3507(17)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.22
_cell_volume                     6009.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51369
_diffrn_reflns_theta_full        22.57
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         15694
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                7524
_reflns_number_total             15694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814586e.txt
_cod_data_source_block           compound4a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202459