Rosette nanotubes with 1.4 nm inner diameter from a tricyclic variant of the Lehn-Mascal G–C base.
Borzsonyi, Gabor; Johnson, Ross S.; Myles, Andrew J.; Cho, Jae-Young; Yamazaki, Takeshi; Beingessner, Rachel L.; Kovalenko, Andriy; Fenniri, Hicham; Chemical communications (Cambridge, England) 46 (2010) 6527–6529; doi:10.1039/c0cc01859g

data_7112800
_publ_section_title
;
 Rosette nanotubes with 1.4 nm inner diameter from a tricyclic variant of
 the Lehn-Mascal G--C base.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6527
_journal_page_last               6529
_journal_paper_doi               10.1039/c0cc01859g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C11 H7 Cl2 N5'
_chemical_formula_weight         280.12
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.075(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8814(5)
_cell_length_b                   7.4778(4)
_cell_length_c                   13.3827(6)
_cell_measurement_reflns_used    6787
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1153.31(10)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.9790
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6787
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.90E-02
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment
;
Chemically significant hydrogens refined isotropically
Others riding
;
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                2104
_reflns_number_total             2592
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            c0cc01859g.txt
_cod_data_source_block           11241A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
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 (20
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
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 (28
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1153.31(18)
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_database_code               7112800