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_7202460
_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            'C116 H136 Cl4 N12 Zn3'
_chemical_formula_weight         2036.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.6504(10)
_cell_length_b                   19.6504(10)
_cell_length_c                   60.258(4)
_cell_measurement_reflns_used    5461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.49
_cell_volume                     20151(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3960
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6444
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+10.6353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2890
_reflns_number_total             3960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814586e.txt
_cod_data_source_block           compound6a
_cod_original_cell_volume        20150.5(16)
_cod_original_sg_symbol_H-M      'R -3c'
_cod_database_code               7202460