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#$Date: 2017-01-01 03:37:25 +0200 (Sun, 01 Jan 2017) $
#$Revision: 189555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/49/4344976.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_4344976
loop_
_publ_author_name
'Kwon, Eunjin'
'Kim, Jineun'
'Lee, Kang Yeol'
'Kim, Tae Ho'
_publ_section_title
;
 Non-Phase-Transition Luminescence Mechanochromism of a Copper(I)
 Coordination Polymer.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02571
_journal_year                    2016
_chemical_formula_moiety         'C14 H15 Cu I N O S'
_chemical_formula_sum            'C14 H15 Cu I N O S'
_chemical_formula_weight         435.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.621(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9694(8)
_cell_length_b                   17.0368(8)
_cell_length_c                   11.7309(6)
_cell_measurement_reflns_used    8603
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.47
_cell_volume                     2988.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         1.812
_exptl_absorpt_coefficient_mu    3.658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0273
_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)+(0.0365P)²+7.7182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3063
_reflns_number_total             3441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02571_si_002.cif
_cod_data_source_block           CP1
_cod_database_code               4344976
_shelx_shelxl_version_number     2014/7
_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   0.302
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.08881(3) 0.31845(2) 0.20089(3) 0.03137(11) Uani 1 1 d . . .
I1 I 0.0000 0.18999(2) 0.2500 0.02672(8) Uani 1 2 d S T P
I2 I 0.0000 0.44960(2) 0.2500 0.03012(9) Uani 1 2 d S T P
S1 S 0.62947(5) 0.18493(4) 0.51206(7) 0.02970(17) Uani 1 1 d . . .
O1 O 0.37889(15) 0.17381(12) 0.3607(2) 0.0384(5) Uani 1 1 d . . .
N1 N 0.20497(17) 0.31490(13) 0.3028(2) 0.0291(5) Uani 1 1 d . . .
C1 C 0.2584(2) 0.25191(18) 0.2996(2) 0.0322(6) Uani 1 1 d . . .
H1 H 0.2444 0.2121 0.2450 0.039 Uiso 1 1 calc R U .
C2 C 0.2272(2) 0.37145(18) 0.3779(3) 0.0356(7) Uani 1 1 d . . .
H2 H 0.1909 0.4171 0.3798 0.043 Uiso 1 1 calc R U .
C3 C 0.3007(2) 0.3660(2) 0.4527(3) 0.0404(7) Uani 1 1 d . . .
H3 H 0.3141 0.4075 0.5049 0.049 Uiso 1 1 calc R U .
C4 C 0.3545(2) 0.3009(2) 0.4517(3) 0.0357(7) Uani 1 1 d . . .
H4 H 0.4047 0.2962 0.5037 0.043 Uiso 1 1 calc R U .
C5 C 0.33383(19) 0.24211(17) 0.3730(2) 0.0298(6) Uani 1 1 d . . .
C6 C 0.4529(2) 0.15788(19) 0.4420(3) 0.0365(7) Uani 1 1 d . . .
H6A H 0.4656 0.1008 0.4431 0.044 Uiso 1 1 calc R U .
H6B H 0.4359 0.1734 0.5194 0.044 Uiso 1 1 calc R U .
C7 C 0.5358(2) 0.2018(2) 0.4121(3) 0.0378(7) Uani 1 1 d . . .
H7A H 0.5224 0.2586 0.4097 0.045 Uiso 1 1 calc R U .
H7B H 0.5528 0.1857 0.3350 0.045 Uiso 1 1 calc R U .
C8 C 0.6589(2) 0.08448(19) 0.4755(3) 0.0393(7) Uani 1 1 d . . .
H8A H 0.6145 0.0474 0.5048 0.047 Uiso 1 1 calc R U .
H8B H 0.6594 0.0785 0.3915 0.047 Uiso 1 1 calc R U .
C9 C 0.7501(2) 0.06715(17) 0.5284(3) 0.0329(6) Uani 1 1 d . . .
C10 C 0.8260(2) 0.09146(19) 0.4748(3) 0.0399(7) Uani 1 1 d . . .
H10 H 0.8198 0.1192 0.4046 0.048 Uiso 1 1 calc R U .
C11 C 0.9101(2) 0.0759(2) 0.5217(3) 0.0477(8) Uani 1 1 d . . .
H11 H 0.9616 0.0918 0.4832 0.057 Uiso 1 1 calc R U .
C12 C 0.9193(2) 0.0379(3) 0.6230(3) 0.0554(10) Uani 1 1 d . . .
H12 H 0.9775 0.0272 0.6551 0.067 Uiso 1 1 calc R U .
C13 C 0.8463(3) 0.0147(3) 0.6796(3) 0.0573(11) Uani 1 1 d . . .
H13 H 0.8537 -0.0109 0.7514 0.069 Uiso 1 1 calc R U .
C14 C 0.7609(2) 0.0287(2) 0.6317(3) 0.0454(8) Uani 1 1 d . . .
H14 H 0.7099 0.0117 0.6703 0.055 Uiso 1 1 calc R U .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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
N1 Cu1 S1 107.50(8) . 8_455
N1 Cu1 I1 105.58(7) . .
S1 Cu1 I1 110.13(2) 8_455 .
N1 Cu1 I2 108.24(7) . .
S1 Cu1 I2 112.34(2) 8_455 .
I1 Cu1 I2 112.669(16) . .
N1 Cu1 Cu1 121.63(8) . 2
S1 Cu1 Cu1 130.78(3) 8_455 2
I1 Cu1 Cu1 56.062(9) . 2
I2 Cu1 Cu1 56.608(9) . 2
Cu1 I1 Cu1 67.878(18) . 2
Cu1 I2 Cu1 66.782(18) 2 .
C7 S1 C8 100.66(15) . .
C7 S1 Cu1 113.11(11) . 8_556
C8 S1 Cu1 106.13(12) . 8_556
C5 O1 C6 117.3(2) . .
C2 N1 C1 117.7(3) . .
C2 N1 Cu1 122.5(2) . .
C1 N1 Cu1 119.67(19) . .
N1 C1 C5 123.0(3) . .
N1 C1 H1 118.5 . .
C5 C1 H1 118.5 . .
N1 C2 C3 122.6(3) . .
N1 C2 H2 118.7 . .
C3 C2 H2 118.7 . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 118.4(3) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
O1 C5 C4 126.4(3) . .
O1 C5 C1 115.4(2) . .
C4 C5 C1 118.2(3) . .
O1 C6 C7 111.5(3) . .
O1 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
O1 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C6 C7 S1 113.2(2) . .
C6 C7 H7A 108.9 . .
S1 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
S1 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
C9 C8 S1 108.2(2) . .
C9 C8 H8A 110.1 . .
S1 C8 H8A 110.1 . .
C9 C8 H8B 110.1 . .
S1 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C14 C9 C10 118.3(3) . .
C14 C9 C8 121.6(3) . .
C10 C9 C8 120.1(3) . .
C11 C10 C9 121.0(3) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C12 C11 C10 119.8(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.9(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C14 119.7(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 120.2(3) . .
C9 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.066(2) .
Cu1 S1 2.3246(9) 8_455
Cu1 I1 2.6380(4) .
Cu1 I2 2.6762(4) .
Cu1 Cu1 2.9456(8) 2
I1 Cu1 2.6380(4) 2
I2 Cu1 2.6761(4) 2
S1 C7 1.809(3) .
S1 C8 1.823(3) .
S1 Cu1 2.3246(9) 8_556
O1 C5 1.356(3) .
O1 C6 1.455(4) .
N1 C2 1.337(4) .
N1 C1 1.340(4) .
C1 C5 1.398(4) .
C1 H1 0.9500 .
C2 C3 1.378(4) .
C2 H2 0.9500 .
C3 C4 1.371(5) .
C3 H3 0.9500 .
C4 C5 1.388(4) .
C4 H4 0.9500 .
C6 C7 1.504(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.502(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.381(5) .
C9 C10 1.387(5) .
C10 C11 1.378(5) .
C10 H10 0.9500 .
C11 C12 1.355(5) .
C11 H11 0.9500 .
C12 C13 1.362(6) .
C12 H12 0.9500 .
C13 C14 1.394(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 I1 0.95 3.17 4.039(3) 152.7 7_556
C7 H7B O1 0.99 2.56 3.532(4) 166.0 2_655
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
C2 N1 C1 C5 2.0(4) .
Cu1 N1 C1 C5 -174.2(2) .
C1 N1 C2 C3 -1.7(5) .
Cu1 N1 C2 C3 174.4(3) .
N1 C2 C3 C4 0.2(5) .
C2 C3 C4 C5 1.1(5) .
C6 O1 C5 C4 4.1(5) .
C6 O1 C5 C1 -174.5(3) .
C3 C4 C5 O1 -179.4(3) .
C3 C4 C5 C1 -0.8(5) .
N1 C1 C5 O1 178.0(3) .
N1 C1 C5 C4 -0.7(5) .
C5 O1 C6 C7 -79.6(3) .
O1 C6 C7 S1 179.2(2) .
C8 S1 C7 C6 72.4(3) .
Cu1 S1 C7 C6 -40.4(3) 8_556
C7 S1 C8 C9 165.4(2) .
Cu1 S1 C8 C9 -76.5(2) 8_556
S1 C8 C9 C14 96.8(3) .
S1 C8 C9 C10 -81.8(3) .
C14 C9 C10 C11 1.7(5) .
C8 C9 C10 C11 -179.8(3) .
C9 C10 C11 C12 -1.5(5) .
C10 C11 C12 C13 -0.1(6) .
C11 C12 C13 C14 1.4(6) .
C10 C9 C14 C13 -0.3(5) .
C8 C9 C14 C13 -178.8(3) .
C12 C13 C14 C9 -1.2(6) .
