Metallotectons: Comparison of Molecular Networks Built from Racemic and Enantiomerically Pure Tris(dipyrrinato)cobalt(III) Complexes
Telfer, Shane G.; Wuest, James D.; Crystal Growth & Design 9 (2009) 1923–; doi:10.1021/cg8011734

data_4509290
_publ_section_title
;
 Metallotectons: Comparison of Molecular Networks Built from Racemic and
 Enantiomerically Pure Tris(dipyrrinato)cobalt(III) Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1923
_journal_paper_doi               10.1021/cg8011734
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C62.5 H70 Co N21 O5.5 S3.5'
_chemical_formula_weight         1374.54
_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                117.608(3)
_cell_angle_beta                 91.589(3)
_cell_angle_gamma                92.591(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4931(7)
_cell_length_b                   20.1204(15)
_cell_length_c                   20.7927(16)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.02
_cell_measurement_theta_min      6.05
_cell_volume                     3510.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47583
_diffrn_reflns_theta_full        69.02
_diffrn_reflns_theta_max         69.02
_diffrn_reflns_theta_min         6.05
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  0.7723
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         12553
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1644P)^2^+3.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                11538
_reflns_number_total             12553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8011734sup1.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62.50 H70 Co N21 O5.50 S3.50'
_cod_database_code               4509290