#------------------------------------------------------------------------------
#$Date: 2017-09-12 05:40:48 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/91/7229144.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_7229144
loop_
_publ_author_name
'Tarassoli, Abbas'
'Nobakht, Valiollah'
'Baladi, Elham'
'CARLUCCI, LUCIA'
'Proserpio, Davide M.'
_publ_section_title
;
 Capture of volatile iodine by newly prepared and characterized non-porous
 [CuI]n-based coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01193H
_journal_year                    2017
_chemical_formula_moiety         'C18 H22 Cu I N4'
_chemical_formula_sum            'C18 H22 Cu I N4'
_chemical_formula_weight         484.85
_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-2016/6
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                91.656(2)
_cell_angle_beta                 97.796(2)
_cell_angle_gamma                101.320(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8660(12)
_cell_length_b                   9.0619(12)
_cell_length_c                   12.1365(16)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      2.30
_cell_volume                     945.7(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.760
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7463
_exptl_transmission_factor_min   0.5936
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+0.5292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5062
_reflns_number_total             5946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01193h3.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7229144
_shelx_shelxl_version_number     2016/6
_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.
;
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
C1 C 0.4832(2) 0.2127(3) 0.59027(18) 0.0383(4) Uani 1 1 d . .
C2 C 0.4129(3) 0.1939(3) 0.47916(19) 0.0438(5) Uani 1 1 d . .
H2 H 0.309076 0.192418 0.452608 0.053 Uiso 1 1 calc R U
C3 C 0.5273(3) 0.1783(2) 0.41738(17) 0.0389(4) Uani 1 1 d . .
C4 C 0.5202(4) 0.1579(3) 0.2940(2) 0.0567(6) Uani 1 1 d . .
H4A H 0.582316 0.086820 0.277414 0.085 Uiso 1 1 calc R U
H4B H 0.559195 0.252917 0.264625 0.085 Uiso 1 1 calc R U
H4C H 0.414349 0.121004 0.260637 0.085 Uiso 1 1 calc R U
C5 C 0.4134(3) 0.2382(4) 0.6919(2) 0.0570(7) Uani 1 1 d . .
H5A H 0.488146 0.236539 0.756742 0.086 Uiso 1 1 calc R U
H5B H 0.323531 0.160153 0.694220 0.086 Uiso 1 1 calc R U
H5C H 0.383354 0.334366 0.690483 0.086 Uiso 1 1 calc R U
C6 C 0.7854(3) 0.5106(2) 0.8365(2) 0.0440(5) Uani 1 1 d . .
C7 C 0.7874(3) 0.5873(3) 0.9373(2) 0.0534(6) Uani 1 1 d . .
H7 H 0.785786 0.688897 0.948491 0.064 Uiso 1 1 calc R U
C8 C 0.7924(3) 0.4834(3) 1.0175(2) 0.0473(5) Uani 1 1 d . .
C9 C 0.7822(5) 0.5693(3) 0.7225(3) 0.0669(8) Uani 1 1 d . .
H9A H 0.850249 0.525167 0.682594 0.100 Uiso 1 1 calc R U
H9B H 0.816244 0.676949 0.728531 0.100 Uiso 1 1 calc R U
H9C H 0.678228 0.543611 0.683304 0.100 Uiso 1 1 calc R U
C10 C 0.7949(5) 0.5018(4) 1.1402(3) 0.0738(10) Uani 1 1 d . .
H10A H 0.866219 0.446117 1.177557 0.111 Uiso 1 1 calc R U
H10B H 0.692602 0.464549 1.158190 0.111 Uiso 1 1 calc R U
H10C H 0.827306 0.606611 1.163775 0.111 Uiso 1 1 calc R U
C11 C 0.7995(2) 0.2057(2) 1.00957(17) 0.0383(4) Uani 1 1 d . .
H11A H 0.846654 0.221685 1.087018 0.046 Uiso 1 1 calc R U
H11B H 0.865790 0.156609 0.969950 0.046 Uiso 1 1 calc R U
C12 C 0.6425(2) 0.1015(2) 1.00286(15) 0.0313(3) Uani 1 1 d . .
C13 C 0.5033(3) 0.1512(2) 0.9870(2) 0.0403(4) Uani 1 1 d . .
H13 H 0.503991 0.252912 0.978117 0.048 Uiso 1 1 calc R U
C14 C 0.6373(3) -0.0503(2) 1.01588(19) 0.0394(4) Uani 1 1 d . .
H14 H 0.729597 -0.085603 1.026729 0.047 Uiso 1 1 calc R U
C15 C 1.0599(2) 0.3812(3) 0.54331(19) 0.0408(4) Uani 1 1 d . .
H15 H 1.101058 0.301896 0.573434 0.049 Uiso 1 1 calc R U
C16 C 0.9111(2) 0.3528(2) 0.48458(16) 0.0336(4) Uani 1 1 d . .
C17 C 0.8516(3) 0.4734(3) 0.4422(2) 0.0430(5) Uani 1 1 d . .
H17 H 0.751209 0.456653 0.403664 0.052 Uiso 1 1 calc R U
C18 C 0.8171(3) 0.1933(2) 0.46784(18) 0.0384(4) Uani 1 1 d . .
H18A H 0.815324 0.155910 0.391863 0.046 Uiso 1 1 calc R U
H18B H 0.866605 0.129024 0.517321 0.046 Uiso 1 1 calc R U
N1 N 0.63419(19) 0.20716(19) 0.59710(13) 0.0325(3) Uani 1 1 d . .
N2 N 0.6590(2) 0.18532(19) 0.48961(14) 0.0339(3) Uani 1 1 d . .
N3 N 0.7895(2) 0.36596(18) 0.85213(14) 0.0354(3) Uani 1 1 d . .
N4 N 0.7942(2) 0.35143(19) 0.96388(14) 0.0359(3) Uani 1 1 d . .
Cu1 Cu 0.78824(3) 0.20848(3) 0.73363(2) 0.03458(7) Uani 1 1 d . .
I1 I 0.97040(2) 0.02671(2) 0.75834(2) 0.04773(6) 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'
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 C1 C2 110.29(19) . .
N1 C1 C5 120.8(2) . .
C2 C1 C5 128.9(2) . .
C3 C2 C1 106.15(19) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
N2 C3 C2 107.05(18) . .
N2 C3 C4 123.1(2) . .
C2 C3 C4 129.8(2) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C5 H5A 109.5 . .
C1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 C7 110.3(2) . .
N3 C6 C9 120.7(2) . .
C7 C6 C9 129.0(2) . .
C8 C7 C6 106.4(2) . .
C8 C7 H7 126.8 . .
C6 C7 H7 126.8 . .
N4 C8 C7 106.4(2) . .
N4 C8 C10 123.6(3) . .
C7 C8 C10 130.1(3) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N4 C11 C12 114.22(17) . .
N4 C11 H11A 108.7 . .
C12 C11 H11A 108.7 . .
N4 C11 H11B 108.7 . .
C12 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
C14 C12 C13 118.24(19) . .
C14 C12 C11 118.49(19) . .
C13 C12 C11 123.25(18) . .
C12 C13 C14 120.57(19) . 2_657
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 2_657 .
C12 C14 C13 121.2(2) . 2_657
C12 C14 H14 119.4 . .
C13 C14 H14 119.4 2_657 .
C16 C15 C17 120.8(2) . 2_766
C16 C15 H15 119.6 . .
C17 C15 H15 119.6 2_766 .
C15 C16 C17 118.4(2) . .
C15 C16 C18 120.14(19) . .
C17 C16 C18 121.45(19) . .
C16 C17 C15 120.8(2) . 2_766
C16 C17 H17 119.6 . .
C15 C17 H17 119.6 2_766 .
N2 C18 C16 111.70(17) . .
N2 C18 H18A 109.3 . .
C16 C18 H18A 109.3 . .
N2 C18 H18B 109.3 . .
C16 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C1 N1 N2 105.29(16) . .
C1 N1 Cu1 128.35(14) . .
N2 N1 Cu1 126.09(13) . .
C3 N2 N1 111.22(17) . .
C3 N2 C18 129.64(18) . .
N1 N2 C18 118.54(16) . .
C6 N3 N4 105.54(17) . .
C6 N3 Cu1 125.96(15) . .
N4 N3 Cu1 128.51(13) . .
C8 N4 N3 111.38(18) . .
C8 N4 C11 128.89(19) . .
N3 N4 C11 119.73(17) . .
N3 Cu1 N1 115.19(7) . .
N3 Cu1 I1 121.28(5) . .
N1 Cu1 I1 123.53(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.340(3) .
C1 C2 1.398(3) .
C1 C5 1.485(3) .
C2 C3 1.367(3) .
C2 H2 0.9300 .
C3 N2 1.351(3) .
C3 C4 1.495(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N3 1.337(3) .
C6 C7 1.385(3) .
C6 C9 1.495(4) .
C7 C8 1.377(4) .
C7 H7 0.9300 .
C8 N4 1.349(3) .
C8 C10 1.489(4) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N4 1.454(3) .
C11 C12 1.511(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C14 1.382(3) .
C12 C13 1.387(3) .
C13 C14 1.389(3) 2_657
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.384(3) .
C15 C17 1.388(3) 2_766
C15 H15 0.9300 .
C16 C17 1.386(3) .
C16 C18 1.513(3) .
C17 H17 0.9300 .
C18 N2 1.450(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
N1 N2 1.367(2) .
N1 Cu1 1.9974(16) .
N3 N4 1.362(2) .
N3 Cu1 1.9939(17) .
Cu1 I1 2.5205(4) .
