Chiral Rodlike Platinum Complexes, Double Helical Chains, and Potential Asymmetric Hydrogenation Ligand Based on “Linear” Building Blocks: 1,8,9,16-Tetrahydroxytetraphenylene and 1,8,9,16-Tetrakis(diphenylphosphino)tetraphenylene
Peng, Hai-Yan; Lam, Chi-Keung; Mak, Thomas C. W.; Cai, Zongwei; Ma, Wai-Tang; Li, Yu-Xue; Wong, Henry N. C.; Journal of the American Chemical Society 127 (2005) 9603–9611; doi:10.1021/ja051013l

data_4119093
_publ_section_title
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 Chiral Rodlike Platinum Complexes, Double Helical Chains, and Potential
 Asymmetric Hydrogenation Ligand Based on &#x201C;Linear&#x201D; Building
 Blocks:&#x00A0; 1,8,9,16-Tetrahydroxytetraphenylene and
 1,8,9,16-Tetrakis(diphenylphosphino)tetraphenylene
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_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9603
_journal_page_last               9611
_journal_paper_doi               10.1021/ja051013l
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C28 H20 N2 O4'
_chemical_formula_weight         448.46
_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                 103.219(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.652(12)
_cell_length_b                   8.691(8)
_cell_length_c                   18.893(17)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.178
_cell_measurement_theta_min      5.178
_cell_volume                     2182(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1474
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12512
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55678
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.211
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1525
_reflns_number_total             4769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051013lsup8.cif
_cod_data_source_block           cd23136
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4119093