#------------------------------------------------------------------------------
#$Date: 2017-09-12 04:40:48 +0200 (mar 12 de sep de 2017) $
#$Revision: 200513 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/91/7229142.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_7229142
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         'C10 H14 Cu I N4'
_chemical_formula_sum            'C10 H14 Cu I N4'
_chemical_formula_weight         380.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2449(3)
_cell_length_b                   19.4227(8)
_cell_length_c                   8.8011(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.74
_cell_volume                     1291.17(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_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  0.0245
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.730
_diffrn_reflns_theta_min         2.097
_exptl_absorpt_coefficient_mu    4.062
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.074
_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     145
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0271
_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)+(0.0249P)²+0.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3350
_reflns_number_total             4193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01193h3.cif
_cod_data_source_block           shelx
_cod_database_code               7229142
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C7 C 0.4579(4) 0.22342(15) -0.0731(5) 0.0731(10) Uani 1 1 d . .
H7A H 0.4108 0.1942 -0.0111 0.088 Uiso 1 1 calc R U
H7B H 0.3808 0.2189 -0.1896 0.088 Uiso 1 1 calc R U
C8 C 0.7586(5) 0.22822(16) -0.0879(5) 0.0721(9) Uani 1 1 d . .
H8 H 0.7536 0.2724 -0.1302 0.086 Uiso 1 1 calc R U
C10 C 0.8400(3) 0.12505(15) 0.0044(4) 0.0598(7) Uani 1 1 d . .
H10 H 0.9062 0.0848 0.0371 0.072 Uiso 1 1 calc R U
C1 C 0.2998(3) 0.06631(14) 0.2657(3) 0.0486(6) Uani 1 1 d . .
H1 H 0.2014 0.0557 0.1698 0.058 Uiso 1 1 calc R U
C2 C 0.2977(4) 0.07084(15) 0.4217(4) 0.0529(6) Uani 1 1 d . .
H2 H 0.2013 0.0646 0.4499 0.064 Uiso 1 1 calc R U
C3 C 0.4663(4) 0.08632(13) 0.5246(3) 0.0508(6) Uani 1 1 d . .
H3 H 0.5084 0.0926 0.6387 0.061 Uiso 1 1 calc R U
C4 C 0.7461(3) 0.10989(13) 0.4827(3) 0.0497(6) Uani 1 1 d . .
H4A H 0.7990 0.0817 0.4237 0.060 Uiso 1 1 calc R U
H4B H 0.8091 0.1011 0.6004 0.060 Uiso 1 1 calc R U
C5 C 0.2651(4) 0.31553(13) -0.0518(4) 0.0540(7) Uani 1 1 d . .
H5A H 0.1882 0.3056 -0.1662 0.065 Uiso 1 1 calc R U
H5B H 0.2262 0.2875 0.0185 0.065 Uiso 1 1 calc R U
C6 C 0.4530(4) 0.29542(14) -0.0225(4) 0.0577(7) Uani 1 1 d . .
H6A H 0.4966 0.3255 -0.0857 0.069 Uiso 1 1 calc R U
H6B H 0.5291 0.3007 0.0941 0.069 Uiso 1 1 calc R U
C9 C 0.8929(4) 0.18242(17) -0.0555(5) 0.0726(10) Uani 1 1 d . .
H9 H 0.9974 0.1885 -0.0705 0.087 Uiso 1 1 calc R U
N1 N 0.4606(3) 0.07908(11) 0.2700(2) 0.0420(4) Uani 1 1 d . .
N2 N 0.5622(3) 0.09095(10) 0.4319(3) 0.0424(4) Uani 1 1 d . .
N3 N 0.6828(3) 0.13418(11) 0.0098(3) 0.0465(5) Uani 1 1 d . .
N4 N 0.6344(3) 0.19831(11) -0.0481(3) 0.0536(6) Uani 1 1 d . .
Cu1 Cu 0.54155(4) 0.06372(2) 0.08138(4) 0.04846(9) Uani 1 1 d . .
I1 I 0.22852(2) 0.04359(2) -0.17601(2) 0.04408(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
N4 C7 C6 114.6(2) . .
N4 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
N4 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
N4 C8 C9 107.7(3) . .
N4 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N3 C10 C9 111.7(3) . .
N3 C10 H10 124.2 . .
C9 C10 H10 124.2 . .
N1 C1 C2 111.6(2) . .
N1 C1 H1 124.2 . .
C2 C1 H1 124.2 . .
C3 C2 C1 105.0(2) . .
C3 C2 H2 127.5 . .
C1 C2 H2 127.5 . .
N2 C3 C2 107.7(2) . .
N2 C3 H3 126.1 . .
C2 C3 H3 126.1 . .
N2 C4 C5 111.4(2) . 4_666
N2 C4 H4A 109.4 . .
C5 C4 H4A 109.4 4_666 .
N2 C4 H4B 109.4 . .
C5 C4 H4B 109.4 4_666 .
H4A C4 H4B 108.0 . .
C4 C5 C6 113.4(2) 4_565 .
C4 C5 H5A 108.9 4_565 .
C6 C5 H5A 108.9 . .
C4 C5 H5B 108.9 4_565 .
C6 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C7 C6 C5 110.1(2) . .
C7 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
C7 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.2 . .
C8 C9 C10 104.7(3) . .
C8 C9 H9 127.6 . .
C10 C9 H9 127.6 . .
C1 N1 N2 104.5(2) . .
C1 N1 Cu1 126.45(18) . .
N2 N1 Cu1 127.96(15) . .
C3 N2 N1 111.2(2) . .
C3 N2 C4 128.8(2) . .
N1 N2 C4 119.9(2) . .
C10 N3 N4 104.8(2) . .
C10 N3 Cu1 127.15(19) . .
N4 N3 Cu1 127.98(16) . .
C8 N4 N3 111.1(2) . .
C8 N4 C7 129.3(3) . .
N3 N4 C7 119.4(2) . .
N1 Cu1 N3 124.18(9) . .
N1 Cu1 I1 100.93(6) . .
N3 Cu1 I1 107.99(6) . .
N1 Cu1 I1 106.15(6) . 3_655
N3 Cu1 I1 101.17(6) . 3_655
I1 Cu1 I1 117.547(14) . 3_655
N1 Cu1 Cu1 116.83(6) . 3_655
N3 Cu1 Cu1 118.97(7) . 3_655
I1 Cu1 Cu1 59.121(12) . 3_655
I1 Cu1 Cu1 58.426(12) 3_655 3_655
Cu1 I1 Cu1 62.455(14) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C7 N4 1.465(4) .
C7 C6 1.473(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N4 1.340(4) .
C8 C9 1.359(5) .
C8 H8 0.9300 .
C10 N3 1.328(3) .
C10 C9 1.376(4) .
C10 H10 0.9300 .
C1 N1 1.335(3) .
C1 C2 1.383(4) .
C1 H1 0.9300 .
C2 C3 1.354(4) .
C2 H2 0.9300 .
C3 N2 1.348(3) .
C3 H3 0.9300 .
C4 N2 1.446(3) .
C4 C5 1.501(4) 4_666
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C4 1.501(4) 4_565
C5 C6 1.516(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C9 H9 0.9300 .
N1 N2 1.352(3) .
N1 Cu1 2.044(2) .
N3 N4 1.344(3) .
N3 Cu1 2.053(2) .
Cu1 I1 2.6941(4) .
Cu1 I1 2.7139(4) 3_655
Cu1 Cu1 2.8038(7) 3_655
I1 Cu1 2.7140(4) 3_655
