Side chain-directed assembly of triangular molecular panels into a tetrahedron vs. open cone
Yoshizawa, Michito; Nagao, Muneki; Umemoto, Kazuhiko; Biradha, Kumar; Fujita, Makoto; Sakamoto, Shigeru; Yamaguchi, Kentaro; Chemical Communications (Cambridge, United Kingdom)  (2003) 1808–1809; doi:10.1039/b305129c

data_7113511
_publ_section_title
;
 Side chain-directed assembly of triangular molecular panels into a
 tetrahedron vs. open cone
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1808
_journal_page_last               1809
_journal_paper_doi               10.1039/b305129c
_journal_year                    2003
_chemical_formula_sum            'C101 H174 Br4 N48 O73 Pd8'
_chemical_formula_weight         4399.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.253(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.439(4)
_cell_length_b                   44.137(6)
_cell_length_c                   27.987(4)
_cell_measurement_temperature    173(2)
_cell_volume                     37088(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.4402
_diffrn_reflns_av_sigmaI/netI    0.7382
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.714
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.000324(12)
_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   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1863
_refine_ls_number_reflns         32651
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.3216
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                9321
_reflns_number_total             32651
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103824
_cod_data_source_file            b305129c.txt
_cod_data_source_block           bk81n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        37088(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7113511