#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/28/7112800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7112800
loop_
_publ_author_name
'Borzsonyi, Gabor'
'Johnson, Ross S.'
'Myles, Andrew J.'
'Cho, Jae-Young'
'Yamazaki, Takeshi'
'Beingessner, Rachel L.'
'Kovalenko, Andriy'
'Fenniri, Hicham'
_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
_symmetry_cell_setting           monoclinic
_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
_refine_ls_number_parameters     168
_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/[σ²(Fo²)+(0.0281P)²+0.0000P] where P=(Fo²+2Fc²)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                2104
_reflns_number_total             2592
_reflns_threshold_expression     >2.0σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
Cl(6) 0.63917(5) 0.54719(8) 1.08217(4) 0.02586(18) Uani ?
Cl(8) 0.92966(5) -0.32397(7) 1.04927(4) 0.02317(16) Uani ?
N(1) 0.97936(19) -0.3432(3) 0.79647(15) 0.0327(7) Uani ?
N(5) 0.68078(16) 0.4513(2) 0.90859(12) 0.0197(5) Uani ?
N(6) 0.74025(15) 0.2542(2) 1.05393(12) 0.0191(5) Uani ?
N(7) 0.82912(15) -0.0151(2) 1.04068(12) 0.0188(5) Uani ?
N(8) 0.71484(16) 0.3891(3) 0.75095(13) 0.0199(5) Uani ?
C(1) 0.9344(2) -0.2357(3) 0.83349(16) 0.0231(7) Uani ?
C(2) 0.87815(19) -0.1038(3) 0.88291(16) 0.0189(6) Uani ?
C(3) 0.83039(18) 0.0508(3) 0.83480(15) 0.0184(6) Uani ?
C(4) 0.77998(17) 0.1744(3) 0.88877(15) 0.0163(6) Uani ?
C(5) 0.72464(18) 0.3412(3) 0.84813(16) 0.0177(6) Uani ?
C(6) 0.69388(18) 0.3982(3) 1.00589(16) 0.0191(6) Uani ?
C(7) 0.78302(18) 0.1381(3) 0.99325(15) 0.0172(6) Uani ?
C(8) 0.87339(18) -0.1297(3) 0.98726(15) 0.0181(6) Uani ?
C(9) 0.6574(2) 0.5529(3) 0.70630(16) 0.0223(6) Uani ?
C(10) 0.5326(2) 0.5256(3) 0.65114(17) 0.0276(7) Uani ?
C(11) 0.4757(2) 0.3734(4) 0.64102(19) 0.0327(8) Uani ?
H(3) 0.8317 0.0727 0.7667 0.0220 Uiso calc
H(8) 0.735(2) 0.315(3) 0.7091(18) 0.030(7) Uiso ?
H(10) 0.4916 0.6260 0.6213 0.0330 Uiso calc
H(9A) 0.6987 0.6015 0.6583 0.0270 Uiso calc
H(9B) 0.6615 0.6401 0.7607 0.0270 Uiso calc
H(11A) 0.5131 0.2694 0.6696 0.0390 Uiso calc
H(11B) 0.3981 0.3696 0.6053 0.0390 Uiso calc
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(6) N(5) C(5) 115.80(18) yes
C(6) N(6) C(7) 113.86(17) yes
C(8) N(7) C(7) 117.87(18) yes
H(8) N(8) C(5) 119.6(16) yes
H(8) N(8) C(9) 116.6(16) yes
C(5) N(8) C(9) 123.30(19) yes
N(1) C(1) C(2) 178.2(2) yes
C(3) C(2) C(8) 117.55(19) yes
C(3) C(2) C(1) 123.04(19) yes
C(8) C(2) C(1) 119.4(2) yes
C(2) C(3) C(4) 119.63(19) yes
C(3) C(4) C(7) 118.22(19) yes
C(3) C(4) C(5) 125.98(19) yes
C(7) C(4) C(5) 115.79(19) yes
N(8) C(5) N(5) 118.1(2) yes
N(8) C(5) C(4) 121.50(19) yes
N(5) C(5) C(4) 120.43(18) yes
N(6) C(6) N(5) 131.4(2) yes
N(6) C(6) Cl(6) 114.35(15) yes
N(5) C(6) Cl(6) 114.25(16) yes
N(7) C(7) N(6) 115.06(17) yes
N(7) C(7) C(4) 122.26(19) yes
N(6) C(7) C(4) 122.68(19) yes
N(7) C(8) C(2) 124.41(19) yes
N(7) C(8) Cl(8) 116.72(16) yes
C(2) C(8) Cl(8) 118.87(16) yes
N(8) C(9) C(10) 113.33(19) yes
C(11) C(10) C(9) 126.1(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(6) C(6) 1.740(2) yes
Cl(8) C(8) 1.725(2) yes
N(1) C(1) 1.142(3) yes
N(5) C(6) 1.334(3) yes
N(5) C(5) 1.345(3) yes
N(6) C(6) 1.305(3) yes
N(6) C(7) 1.369(3) yes
N(7) C(8) 1.305(3) yes
N(7) C(7) 1.359(3) yes
N(8) H(8) 0.86(3) yes
N(8) C(5) 1.326(3) yes
N(8) C(9) 1.458(3) yes
C(1) C(2) 1.440(3) yes
C(2) C(3) 1.377(3) yes
C(2) C(8) 1.424(3) yes
C(3) C(4) 1.395(3) yes
C(4) C(7) 1.416(3) yes
C(4) C(5) 1.453(3) yes
C(9) C(10) 1.501(3) yes
C(10) C(11) 1.314(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 49841385
