#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:49:46 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/61/7046172.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_7046172
loop_
_publ_author_name
'Gai, Yanli'
'Zhao, Xueyan'
'Chen, Yan'
'Yang, Silei'
'Xia, Xinshu'
'Liu, Shan'
'Wan, Xiuyan'
'Xiong, Kecai'
_publ_section_title
;
 A cyano-bridged Cu(i)-based organic framework coupled with the C-C bond
 cleavage of acetonitrile for selective and sensitive sensing of
 Fe³⁺ ions.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6888
_journal_page_last               6892
_journal_paper_doi               10.1039/c8dt00979a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C10 H7 Cu3 N8'
_chemical_formula_weight         429.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-31 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                112.999(3)
_cell_angle_beta                 97.436(4)
_cell_angle_gamma                106.403(4)
_cell_formula_units_Z            2
_cell_length_a                   7.978(3)
_cell_length_b                   8.800(3)
_cell_length_c                   10.660(4)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.59
_cell_volume                     636.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4878
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    4.973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0453P)²+0.4891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2303
_reflns_number_total             2814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00979a2.cif
_cod_data_source_block           C:\compound
_cod_depositor_comments          'Adding full bibliography for 7046172.cif.'
_cod_database_code               7046172
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.369
_shelx_estimated_absorpt_t_max   0.436
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.37200(6) 0.16914(6) 0.39614(5) 0.03063(14) Uani 1 1 d . .
Cu2 Cu 0.51711(6) -0.04347(6) 0.24270(5) 0.02926(14) Uani 1 1 d . .
Cu3 Cu 0.33452(7) 0.30226(6) 0.01400(5) 0.03071(14) Uani 1 1 d . .
N1 N 0.0944(4) 0.0588(4) 0.3317(3) 0.0269(7) Uani 1 1 d . .
N2 N 0.0141(4) -0.0815(4) 0.2042(3) 0.0284(7) Uani 1 1 d . .
N3 N -0.1610(4) -0.1152(4) 0.1762(3) 0.0246(6) Uani 1 1 d . .
N4 N -0.2016(4) 0.0000(4) 0.2830(3) 0.0227(6) Uani 1 1 d . .
N5 N 0.0509(4) 0.5509(4) 0.7649(3) 0.0269(7) Uani 1 1 d . .
N6 N 0.4095(5) 0.1758(4) 0.1105(3) 0.0349(8) Uani 1 1 d . .
N7 N 0.4124(5) 0.6941(4) 0.1545(4) 0.0344(7) Uani 1 1 d . .
N8 N 0.4724(5) 0.0312(4) 0.4679(4) 0.0371(8) Uani 1 1 d . .
C1 C -0.0400(5) 0.1060(4) 0.3783(4) 0.0225(7) Uani 1 1 d . .
C2 C -0.0124(5) 0.2567(4) 0.5147(4) 0.0216(7) Uani 1 1 d . .
C3 C 0.1459(5) 0.3242(5) 0.6237(4) 0.0258(8) Uani 1 1 d . .
H3 H 0.2314 0.2701 0.6130 0.031 Uiso 1 1 calc R U
C4 C 0.1734(5) 0.4718(5) 0.7471(4) 0.0308(8) Uani 1 1 d . .
H4 H 0.2789 0.5177 0.8196 0.037 Uiso 1 1 calc R U
C5 C -0.1043(5) 0.4845(5) 0.6627(4) 0.0285(8) Uani 1 1 d . .
H5 H -0.1902 0.5376 0.6778 0.034 Uiso 1 1 calc R U
C6 C -0.1378(5) 0.3399(5) 0.5366(4) 0.0268(8) Uani 1 1 d . .
H6 H -0.2443 0.2974 0.4658 0.032 Uiso 1 1 calc R U
C7 C 0.0889(6) 0.7135(5) 0.8984(4) 0.0437(11) Uani 1 1 d . .
H7A H 0.0978 0.6856 0.9769 0.066 Uiso 1 1 calc R U
H7B H -0.0079 0.7573 0.8929 0.066 Uiso 1 1 calc R U
H7C H 0.2011 0.8025 0.9113 0.066 Uiso 1 1 calc R U
C8 C 0.4436(5) 0.1053(5) 0.1734(4) 0.0273(8) Uani 1 1 d . .
C9 C 0.3717(5) 0.5501(5) 0.1037(4) 0.0287(8) Uani 1 1 d . .
C10 C 0.4699(5) 0.4249(4) 0.4769(4) 0.0236(7) 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'
N N 0.0061 0.0033 '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'
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
C10 Cu1 N8 124.17(15) . .
C10 Cu1 N1 114.44(13) . .
N8 Cu1 N1 110.58(14) . .
C10 Cu1 C8 98.03(14) . .
N8 Cu1 C8 103.86(14) . .
N1 Cu1 C8 101.30(12) . .
C10 Cu1 Cu2 125.49(11) . .
N8 Cu1 Cu2 59.35(11) . .
N1 Cu1 Cu2 111.53(9) . .
C8 Cu1 Cu2 44.71(9) . .
C8 Cu2 N7 126.29(15) . 1_545
C8 Cu2 N4 115.64(14) . 1_655
N7 Cu2 N4 100.40(12) 1_545 1_655
C8 Cu2 N8 107.58(14) . .
N7 Cu2 N8 101.62(13) 1_545 .
N4 Cu2 N8 102.16(12) 1_655 .
C8 Cu2 Cu1 61.73(12) . .
N7 Cu2 Cu1 125.48(10) 1_545 .
N4 Cu2 Cu1 125.33(8) 1_655 .
N8 Cu2 Cu1 46.07(8) . .
C9 Cu3 N6 124.57(15) . .
C9 Cu3 N3 127.23(14) . 2
N6 Cu3 N3 106.48(13) . 2
C1 N1 N2 105.7(3) . .
C1 N1 Cu1 135.1(2) . .
N2 N1 Cu1 118.5(2) . .
N3 N2 N1 108.4(3) . .
N2 N3 N4 110.9(3) . .
N2 N3 Cu3 122.1(2) . 2
N4 N3 Cu3 126.7(2) . 2
C1 N4 N3 104.0(3) . .
C1 N4 Cu2 143.1(2) . 1_455
N3 N4 Cu2 112.9(2) . 1_455
C4 N5 C5 120.3(3) . .
C4 N5 C7 119.5(3) . .
C5 N5 C7 120.2(3) . .
C8 N6 Cu3 174.2(3) . .
C9 N7 Cu2 172.7(3) . 1_565
N8 N8 Cu1 168.1(5) 2_656 .
N8 N8 Cu2 117.1(4) 2_656 .
Cu1 N8 Cu2 74.58(11) . .
N1 C1 N4 111.0(3) . .
N1 C1 C2 124.1(3) . .
N4 C1 C2 124.9(3) . .
C6 C2 C3 118.4(3) . .
C6 C2 C1 121.3(3) . .
C3 C2 C1 120.2(3) . .
C4 C3 C2 119.0(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
N5 C4 C3 121.3(3) . .
N5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
N5 C5 C6 121.0(3) . .
N5 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C2 119.8(3) . .
C5 C6 H6 120.1 . .
C2 C6 H6 120.1 . .
N5 C7 H7A 109.5 . .
N5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N6 C8 Cu2 166.9(4) . .
N6 C8 Cu1 119.5(3) . .
Cu2 C8 Cu1 73.55(13) . .
N7 C9 Cu3 172.0(4) . .
C10 C10 Cu1 178.6(5) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C10 1.933(3) .
Cu1 N8 1.954(3) .
Cu1 N1 2.047(3) .
Cu1 C8 2.401(4) .
Cu1 Cu2 2.6150(9) .
Cu2 C8 1.918(4) .
Cu2 N7 1.981(3) 1_545
Cu2 N4 2.122(3) 1_655
Cu2 N8 2.334(4) .
Cu3 C9 1.921(4) .
Cu3 N6 1.940(3) .
Cu3 N3 2.029(3) 2
N1 C1 1.341(4) .
N1 N2 1.341(4) .
N2 N3 1.311(4) .
N3 N4 1.344(4) .
N3 Cu3 2.029(3) 2
N4 C1 1.344(4) .
N4 Cu2 2.122(3) 1_455
N5 C4 1.343(5) .
N5 C5 1.344(5) .
N5 C7 1.489(5) .
N6 C8 1.133(5) .
N7 C9 1.091(5) .
N7 Cu2 1.981(3) 1_565
N8 N8 1.147(6) 2_656
C1 C2 1.471(5) .
C2 C6 1.390(5) .
C2 C3 1.398(5) .
C3 C4 1.376(5) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.370(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C10 C10 1.136(7) 2_666
