Metallotectons: using enantiopure tris(dipyrrinato)cobalt(III) complexes to build chiral molecular materials.
Telfer, Shane G; Wuest, James D; Chemical communications (Cambridge, England)  (2007) 3166–3168; doi:10.1039/b705212j

data_7102058
_publ_section_title
;
 Metallotectons: using enantiopure tris(dipyrrinato)cobalt(III)
 complexes to build chiral molecular materials.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3166
_journal_page_last               3168
_journal_paper_doi               10.1039/b705212j
_journal_year                    2007
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety
'2(C54 H42 N21 Co1), 3.5(C2 H6 O1 S1), 3.5(O1 H2)'
_chemical_formula_sum            'C115 H112 Co2 N42 O7 S3.5'
_chemical_formula_weight         2424.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                91.044(2)
_cell_angle_beta                 101.393(2)
_cell_angle_gamma                101.736(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6927(4)
_cell_length_b                   14.9297(7)
_cell_length_c                   22.8858(10)
_cell_measurement_reflns_used    12840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.25
_cell_measurement_theta_min      3.03
_cell_volume                     3172.8(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43028
_diffrn_reflns_theta_full        58.88
_diffrn_reflns_theta_max         58.88
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        -0.25
_diffrn_standards_number         176
_exptl_absorpt_coefficient_mu    3.240
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), 7485 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.022(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1553
_refine_ls_number_reflns         16591
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                11285
_reflns_number_total             16591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b705212j.txt
_cod_data_source_block           Figure_3_CCDC643752
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C115 H112 Co2 N42 O7 S3.50'
_cod_database_code               7102058