Tripyrrin—the missing link in the series of oligopyrrolic ligands
Bröring, Martin; D. Brandt, Carsten; Chemical Communications  (2001) 499–; doi:10.1039/b009847g

data_7114929
_publ_contact_author
;
Dr. Martin Br\"oring
Institut f\"ur Anorganische Chemie
Universit\"at W\"urzburg
Am Hubland
D-97074 W\"urzburg
Deutschland
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_publ_section_title
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 Tripyrrin---the missing link in the series of oligopyrrolic ligands
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_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              499
_journal_paper_doi               10.1039/b009847g
_journal_year                    2001
_chemical_formula_sum            'C90 H114 F9 N9 O6 Pd3'
_chemical_formula_weight         1908.10
_chemical_name_systematic
; 
? 
;
_chemical_temperature_decomposition 421.15
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_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                73.83(3)
_cell_angle_beta                 75.37(3)
_cell_angle_gamma                75.49(3)
_cell_formula_units_Z            2
_cell_length_a                   13.168(3)
_cell_length_b                   17.773(4)
_cell_length_c                   20.929(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.41
_cell_volume                     4465.4(19)
_computing_cell_refinement       'IPDS (STOE)'
_computing_data_collection       'IPDS (STOE)'
_computing_data_reduction        'IPDS (STOE)'
_computing_molecular_graphics    'ZORTEP (Zsolnai)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'IPDS (STOE)'
_diffrn_measurement_method       'IPDS (STOE)'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37922
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       cube
_exptl_crystal_F_000             1968
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_exptl_crystal_size_min          0.15
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                10675
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009847g.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '148_C (dec.)'. The value '148_C (dec.)' was changed to '421.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4465.3(15)
_cod_original_sg_symbol_H-M      'P 1 -1 1'
_cod_database_code               7114929