#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/47/1514798.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_1514798
loop_
_publ_author_name
'Chen, Yong-Qiang'
'Li, Guo-Rong'
'Chang, Ze'
'Qu, Yang-Kun'
'Zhang, Ying-Hui'
'Bu, Xian-He'
_publ_section_title
;
 A Cu(i) metal--organic framework with 4-fold helical channels for sensing
 anions
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3678
_journal_paper_doi               10.1039/c3sc00057e
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C21 H18 Cu N5 O4'
_chemical_formula_weight         467.95
_chemical_name_systematic
;
?
;
_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                 106.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.876(2)
_cell_length_b                   9.2950(19)
_cell_length_c                   22.594(6)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.03
_cell_volume                     1985.5(8)
_computing_cell_refinement       SMART
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  scx-mini
_diffrn_measurement_method       'ω scan'
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0689P)²+6.1392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                2194
_reflns_number_total             3469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc00057e.txt
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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        1985.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1514798
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N5 N 0.9730(9) 0.1378(11) 0.8758(5) 0.0967(17) Uani 1 1 d U
O3 O 1.0551(7) 0.0828(8) 0.9215(3) 0.095(2) Uani 1 1 d U
O2 O 1.0191(7) 0.1959(8) 0.8359(3) 0.100(2) Uani 1 1 d .
Cu1 Cu 0.69374(10) -0.12444(12) 0.84682(4) 0.0672(4) Uani 1 1 d .
N1 N 0.6119(8) -0.0884(8) 0.7567(3) 0.0641(19) Uani 1 1 d .
C1 C 0.4888(10) -0.1435(10) 0.7237(4) 0.073(2) Uani 1 1 d .
H1A H 0.4477 -0.2136 0.7422 0.088 Uiso 1 1 calc R
C4 C 0.6036(8) 0.0570(9) 0.6680(4) 0.059(2) Uani 1 1 d .
H4B H 0.6489 0.1255 0.6504 0.071 Uiso 1 1 calc R
C2 C 0.4183(8) -0.1041(9) 0.6642(4) 0.060(2) Uani 1 1 d .
H2A H 0.3330 -0.1480 0.6436 0.072 Uiso 1 1 calc R
C3 C 0.4751(7) 0.0023(8) 0.6345(3) 0.0470(18) Uani 1 1 d .
C6 C 0.4028(7) 0.0465(7) 0.5694(3) 0.0396(16) Uani 1 1 d .
C9 C 0.3915(6) 0.1935(7) 0.4828(3) 0.0389(16) Uani 1 1 d .
N4 N 0.2826(6) -0.0264(7) 0.5387(3) 0.0518(16) Uani 1 1 d .
C8 C 0.2686(7) 0.1190(8) 0.4507(3) 0.0459(17) Uani 1 1 d .
H8A H 0.2223 0.1441 0.4100 0.055 Uiso 1 1 calc R
C7 C 0.2154(7) 0.0092(7) 0.4783(3) 0.0409(16) Uani 1 1 d .
C11 C 0.0878(7) -0.0771(7) 0.4454(3) 0.0401(16) Uani 1 1 d .
C15 C 0.0037(8) -0.0427(9) 0.3866(3) 0.057(2) Uani 1 1 d .
H15A H 0.0248 0.0362 0.3656 0.069 Uiso 1 1 calc R
C13 C -0.0677(8) -0.2741(8) 0.4433(4) 0.058(2) Uani 1 1 d .
H13A H -0.0921 -0.3521 0.4639 0.070 Uiso 1 1 calc R
C14 C -0.1127(8) -0.1288(9) 0.3599(3) 0.059(2) Uani 1 1 d .
H14A H -0.1702 -0.1026 0.3210 0.071 Uiso 1 1 calc R
N3 N -0.1480(6) -0.2468(7) 0.3861(3) 0.0501(15) Uani 1 1 d .
N2 N 0.5843(6) 0.5108(7) 0.3950(3) 0.0516(16) Uani 1 1 d .
C5 C 0.6650(9) 0.0110(10) 0.7270(4) 0.073(3) Uani 1 1 d .
H5A H 0.7510 0.0524 0.7483 0.087 Uiso 1 1 calc R
C10 C 0.4555(6) 0.1542(6) 0.5423(3) 0.0331(14) Uani 1 1 d .
H10A H 0.5368 0.2022 0.5647 0.040 Uiso 1 1 calc R
C12 C 0.0489(7) -0.1946(8) 0.4740(3) 0.054(2) Uani 1 1 d .
H12A H 0.1013 -0.2200 0.5138 0.065 Uiso 1 1 calc R
C16 C 0.4542(7) 0.3075(8) 0.4528(3) 0.0446(17) Uani 1 1 d .
C17 C 0.3815(8) 0.3718(9) 0.3971(4) 0.058(2) Uani 1 1 d .
H17A H 0.2876 0.3478 0.3781 0.070 Uiso 1 1 calc R
C18 C 0.4487(8) 0.4709(9) 0.3704(4) 0.058(2) Uani 1 1 d .
H18A H 0.3977 0.5127 0.3332 0.070 Uiso 1 1 calc R
C19 C 0.6507(8) 0.4510(9) 0.4491(4) 0.057(2) Uani 1 1 d .
H19A H 0.7433 0.4796 0.4682 0.068 Uiso 1 1 calc R
C20 C 0.5927(8) 0.3510(8) 0.4786(3) 0.0520(19) Uani 1 1 d .
H20A H 0.6461 0.3121 0.5160 0.062 Uiso 1 1 calc R
C21 C 0.0908(14) 0.8663(17) 0.7921(7) 0.152(6) Uani 1 1 d .
H21A H 0.1373 0.8444 0.8347 0.227 Uiso 1 1 calc R
H21B H 0.0123 0.8021 0.7767 0.227 Uiso 1 1 calc R
H21C H 0.0572 0.9637 0.7888 0.227 Uiso 1 1 calc R
O4 O 0.1796(8) 0.8511(10) 0.7599(4) 0.132(3) Uani 1 1 d .
H4A H 0.1269 0.8047 0.7295 0.159 Uiso 1 1 d R
O1 O 0.8478(6) 0.1371(8) 0.8684(3) 0.0967(17) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 N5 O3 121.3(10) . .
O1 N5 O2 118.7(10) . .
O3 N5 O2 120.0(8) . .
N3 Cu1 N1 126.8(3) 4_656 .
N3 Cu1 N2 123.4(2) 4_656 4_566
N1 Cu1 N2 109.8(2) . 4_566
C1 N1 C5 114.4(7) . .
C1 N1 Cu1 122.9(6) . .
C5 N1 Cu1 121.9(6) . .
N1 C1 C2 124.7(8) . .
N1 C1 H1A 117.7 . .
C2 C1 H1A 117.7 . .
C5 C4 C3 120.1(8) . .
C5 C4 H4B 119.9 . .
C3 C4 H4B 119.9 . .
C1 C2 C3 119.8(7) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 115.5(7) . .
C4 C3 C6 122.9(7) . .
C2 C3 C6 121.5(6) . .
C10 C6 N4 121.7(6) . .
C10 C6 C3 120.8(6) . .
N4 C6 C3 117.5(6) . .
C10 C9 C8 117.6(6) . .
C10 C9 C16 120.4(6) . .
C8 C9 C16 121.9(6) . .
C6 N4 C7 119.0(6) . .
C7 C8 C9 121.1(6) . .
C7 C8 H8A 119.4 . .
C9 C8 H8A 119.4 . .
N4 C7 C8 119.4(6) . .
N4 C7 C11 117.4(6) . .
C8 C7 C11 123.2(6) . .
C12 C11 C15 117.4(6) . .
C12 C11 C7 120.1(6) . .
C15 C11 C7 122.6(6) . .
C11 C15 C14 118.5(7) . .
C11 C15 H15A 120.8 . .
C14 C15 H15A 120.8 . .
N3 C13 C12 124.3(7) . .
N3 C13 H13A 117.8 . .
C12 C13 H13A 117.8 . .
N3 C14 C15 124.7(7) . .
N3 C14 H14A 117.7 . .
C15 C14 H14A 117.7 . .
C13 N3 C14 115.2(6) . .
C13 N3 Cu1 119.7(5) . 4_455
C14 N3 Cu1 125.1(5) . 4_455
C19 N2 C18 115.6(6) . .
C19 N2 Cu1 120.7(5) . 4_565
C18 N2 Cu1 122.8(5) . 4_565
N1 C5 C4 125.4(8) . .
N1 C5 H5A 117.3 . .
C4 C5 H5A 117.3 . .
C6 C10 C9 121.1(6) . .
C6 C10 H10A 119.4 . .
C9 C10 H10A 119.4 . .
C13 C12 C11 119.8(7) . .
C13 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
C20 C16 C17 116.5(7) . .
C20 C16 C9 120.5(6) . .
C17 C16 C9 123.0(6) . .
C18 C17 C16 119.8(7) . .
C18 C17 H17A 120.1 . .
C16 C17 H17A 120.1 . .
N2 C18 C17 123.6(7) . .
N2 C18 H18A 118.2 . .
C17 C18 H18A 118.2 . .
N2 C19 C20 124.7(7) . .
N2 C19 H19A 117.7 . .
C20 C19 H19A 117.7 . .
C19 C20 C16 119.8(7) . .
C19 C20 H20A 120.1 . .
C16 C20 H20A 120.1 . .
O4 C21 H21A 109.5 . .
O4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C21 O4 H4A 98.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 O1 1.199(9) .
N5 O3 1.225(10) .
N5 O2 1.243(10) .
Cu1 N3 1.964(6) 4_656
Cu1 N1 1.991(6) .
Cu1 N2 2.037(6) 4_566
N1 C1 1.331(11) .
N1 C5 1.334(10) .
C1 C2 1.373(11) .
C1 H1A 0.9300 .
C4 C5 1.364(11) .
C4 C3 1.374(9) .
C4 H4B 0.9300 .
C2 C3 1.401(10) .
C2 H2A 0.9300 .
C3 C6 1.493(9) .
C6 C10 1.354(9) .
C6 N4 1.369(8) .
C9 C10 1.360(8) .
C9 C8 1.404(9) .
C9 C16 1.486(10) .
N4 C7 1.373(8) .
C8 C7 1.378(9) .
C8 H8A 0.9300 .
C7 C11 1.497(8) .
C11 C12 1.378(9) .
C11 C15 1.385(9) .
C15 C14 1.387(10) .
C15 H15A 0.9300 .
C13 N3 1.331(9) .
C13 C12 1.376(9) .
C13 H13A 0.9300 .
C14 N3 1.340(9) .
C14 H14A 0.9300 .
N3 Cu1 1.964(6) 4_455
N2 C19 1.331(9) .
N2 C18 1.345(9) .
N2 Cu1 2.037(6) 4_565
C5 H5A 0.9300 .
C10 H10A 0.9300 .
C12 H12A 0.9300 .
C16 C20 1.383(9) .
C16 C17 1.389(10) .
C17 C18 1.373(10) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.363(10) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 O4 1.300(12) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
O4 H4A 0.8499 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Cu1 N1 C1 104.8(7) 4_656 .
N2 Cu1 N1 C1 -73.5(7) 4_566 .
N3 Cu1 N1 C5 -86.2(7) 4_656 .
N2 Cu1 N1 C5 95.5(7) 4_566 .
C5 N1 C1 C2 -0.3(13) . .
Cu1 N1 C1 C2 169.4(7) . .
N1 C1 C2 C3 -0.8(14) . .
C5 C4 C3 C2 -2.3(11) . .
C5 C4 C3 C6 -179.2(7) . .
C1 C2 C3 C4 2.1(11) . .
C1 C2 C3 C6 179.0(7) . .
C4 C3 C6 C10 -6.4(11) . .
C2 C3 C6 C10 176.9(7) . .
C4 C3 C6 N4 173.3(7) . .
C2 C3 C6 N4 -3.4(10) . .
C10 C6 N4 C7 1.2(9) . .
C3 C6 N4 C7 -178.5(6) . .
C10 C9 C8 C7 -0.5(10) . .
C16 C9 C8 C7 177.1(6) . .
C6 N4 C7 C8 -1.3(9) . .
C6 N4 C7 C11 177.5(6) . .
C9 C8 C7 N4 1.0(10) . .
C9 C8 C7 C11 -177.7(6) . .
N4 C7 C11 C12 -5.3(9) . .
C8 C7 C11 C12 173.4(7) . .
N4 C7 C11 C15 173.8(7) . .
C8 C7 C11 C15 -7.5(10) . .
C12 C11 C15 C14 -0.7(11) . .
C7 C11 C15 C14 -179.8(7) . .
C11 C15 C14 N3 -2.2(12) . .
C12 C13 N3 C14 -3.5(12) . .
C12 C13 N3 Cu1 177.1(6) . 4_455
C15 C14 N3 C13 4.2(11) . .
C15 C14 N3 Cu1 -176.4(6) . 4_455
C1 N1 C5 C4 0.1(13) . .
Cu1 N1 C5 C4 -169.8(7) . .
C3 C4 C5 N1 1.3(14) . .
N4 C6 C10 C9 -0.7(10) . .
C3 C6 C10 C9 178.9(6) . .
C8 C9 C10 C6 0.4(9) . .
C16 C9 C10 C6 -177.3(6) . .
N3 C13 C12 C11 0.7(12) . .
C15 C11 C12 C13 1.4(11) . .
C7 C11 C12 C13 -179.5(7) . .
C10 C9 C16 C20 15.4(10) . .
C8 C9 C16 C20 -162.1(7) . .
C10 C9 C16 C17 -167.1(7) . .
C8 C9 C16 C17 15.4(10) . .
C20 C16 C17 C18 1.1(11) . .
C9 C16 C17 C18 -176.4(7) . .
C19 N2 C18 C17 -2.1(12) . .
Cu1 N2 C18 C17 166.9(6) 4_565 .
C16 C17 C18 N2 0.2(13) . .
C18 N2 C19 C20 2.7(12) . .
Cu1 N2 C19 C20 -166.5(6) 4_565 .
N2 C19 C20 C16 -1.5(12) . .
C17 C16 C20 C19 -0.5(11) . .
C9 C16 C20 C19 177.1(7) . .
