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_7202458
_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            'C85 H85 Cl15 Co2 N8'
_chemical_formula_weight         1868.22
_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                101.334(7)
_cell_angle_beta                 101.137(7)
_cell_angle_gamma                116.285(5)
_cell_formula_units_Z            2
_cell_length_a                   16.7103(16)
_cell_length_b                   17.1894(16)
_cell_length_c                   18.881(3)
_cell_measurement_reflns_used    7422
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.31
_cell_volume                     4519.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37919
_diffrn_reflns_theta_full        22.59
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         11798
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+30.7647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2562
_reflns_number_gt                7582
_reflns_number_total             11798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814586e.txt
_cod_data_source_block           compound3a
_cod_original_cell_volume        4519.1(10)
_cod_database_code               7202458