Chiral molecular clips control orthogonal crystalline organization.
Chen, Yunfeng; She, Nengfang; Meng, Xianggao; Yin, Guodong; Wu, Anxin; Isaacs, Lyle; Organic letters 9 (2007) 1899–1902; doi:10.1021/ol0704340

data_1505367
_publ_section_title
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 Chiral molecular clips control orthogonal crystalline organization.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              1899
_journal_page_last               1902
_journal_paper_doi               10.1021/ol0704340
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C28 H29 I N4 O8'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 107.358(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.527(4)
_cell_length_b                   10.577(3)
_cell_length_c                   17.467(4)
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.28
_cell_volume                     2738.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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'
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.8092
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1508P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                3227
_reflns_number_total             4811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0704340si20070220_063540.cif
_cod_data_source_block           compound1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2737.9(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505367