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_4509287
_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_moiety         '(C48 H30 Co N9), (C7 H8)'
_chemical_formula_sum            'C55 H38 Co N9'
_chemical_formula_weight         883.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9386(6)
_cell_length_b                   20.1206(7)
_cell_length_c                   23.2877(8)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.05
_cell_measurement_theta_min      2.36
_cell_volume                     8785.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMARt
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.1369
_diffrn_reflns_av_sigmaI/netI    0.1173
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49534
_diffrn_reflns_theta_full        69.05
_diffrn_reflns_theta_max         69.05
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.2771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         15234
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                8238
_reflns_number_total             15234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8011734sup1.cif
_cod_data_source_block           1b_toluene
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509287