#------------------------------------------------------------------------------
#$Date: 2017-09-12 05:40:48 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/91/7229143.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_7229143
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 Cu2 I2 N4'
_chemical_formula_sum            'C10 H14 Cu2 I2 N4'
_chemical_formula_weight         571.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.730(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.3887(7)
_cell_length_b                   19.267(3)
_cell_length_c                   8.9217(15)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.52
_cell_volume                     754.0(2)
_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 0.953
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17205
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.927
_diffrn_reflns_theta_min         2.114
_exptl_absorpt_coefficient_mu    6.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.7463
_exptl_transmission_factor_min   0.4952
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0418
_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)+(0.0141P)²+3.9354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2296
_reflns_number_total             2489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01193h3.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7229143
_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, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 0.2666(10) 0.3695(2) 0.3053(5) 0.0321(8) Uani 1 1 d . .
N2 N 0.4420(10) 0.3632(2) 0.1833(5) 0.0346(9) Uani 1 1 d . .
C5 C 0.4122(11) 0.4683(3) 0.0252(6) 0.0346(10) Uani 1 1 d . .
H5A H 0.2332 0.4832 0.0776 0.041 Uiso 1 1 calc R U
H5B H 0.3440 0.4420 -0.0622 0.041 Uiso 1 1 calc R U
C4 C 0.6041(12) 0.4222(3) 0.1272(7) 0.0400(11) Uani 1 1 d . .
H4A H 0.7781 0.4058 0.0727 0.048 Uiso 1 1 calc R U
H4B H 0.6810 0.4495 0.2115 0.048 Uiso 1 1 calc R U
C3 C 0.1394(14) 0.3077(3) 0.3210(7) 0.0423(12) Uani 1 1 d . .
H3 H 0.0045 0.2967 0.3959 0.051 Uiso 1 1 calc R U
C2 C 0.2305(17) 0.2615(3) 0.2135(8) 0.0550(16) Uani 1 1 d . .
H2 H 0.1754 0.2151 0.2029 0.066 Uiso 1 1 calc R U
C1 C 0.4202(16) 0.2991(4) 0.1257(8) 0.0531(16) Uani 1 1 d . .
H1 H 0.5168 0.2830 0.0410 0.064 Uiso 1 1 calc R U
I1 I 0.22000(7) 0.57767(2) 0.36969(4) 0.03253(10) Uani 1 1 d . .
Cu1 Cu 0.2698(2) 0.44837(4) 0.45657(9) 0.04712(19) 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
C3 N1 N2 104.8(4) . .
C3 N1 Cu1 126.6(4) . .
N2 N1 Cu1 127.3(3) . .
C1 N2 N1 110.7(5) . .
C1 N2 C4 128.7(5) . .
N1 N2 C4 120.5(4) . .
C4 C5 C5 111.9(5) . 3_665
C4 C5 H5A 109.2 . .
C5 C5 H5A 109.2 3_665 .
C4 C5 H5B 109.2 . .
C5 C5 H5B 109.2 3_665 .
H5A C5 H5B 107.9 . .
N2 C4 C5 113.7(4) . .
N2 C4 H4A 108.8 . .
C5 C4 H4A 108.8 . .
N2 C4 H4B 108.8 . .
C5 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N1 C3 C2 112.0(6) . .
N1 C3 H3 124.0 . .
C2 C3 H3 124.0 . .
C1 C2 C3 104.6(6) . .
C1 C2 H2 127.7 . .
C3 C2 H2 127.7 . .
N2 C1 C2 107.8(6) . .
N2 C1 H1 126.1 . .
C2 C1 H1 126.1 . .
Cu1 I1 Cu1 66.25(3) . 3_666
Cu1 I1 Cu1 73.59(3) . 3_566
Cu1 I1 Cu1 106.84(3) 3_666 3_566
N1 Cu1 I1 121.10(12) . .
N1 Cu1 I1 103.22(13) . 3_666
I1 Cu1 I1 113.75(3) . 3_666
N1 Cu1 I1 104.45(13) . 3_566
I1 Cu1 I1 106.41(3) . 3_566
I1 Cu1 I1 106.84(3) 3_666 3_566
N1 Cu1 Cu1 132.52(13) . 3_666
I1 Cu1 Cu1 58.76(3) . 3_666
I1 Cu1 Cu1 54.99(3) 3_666 3_666
I1 Cu1 Cu1 121.57(4) 3_566 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C3 1.324(7) .
N1 N2 1.357(6) .
N1 Cu1 2.033(4) .
N2 C1 1.340(8) .
N2 C4 1.439(7) .
C5 C4 1.510(8) .
C5 C5 1.520(10) 3_665
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C3 C2 1.376(9) .
C3 H3 0.9300 .
C2 C1 1.368(10) .
C2 H2 0.9300 .
C1 H1 0.9300 .
I1 Cu1 2.6162(9) .
I1 Cu1 2.7310(10) 3_666
I1 Cu1 2.7342(10) 3_566
Cu1 I1 2.7310(10) 3_666
Cu1 I1 2.7342(9) 3_566
Cu1 Cu1 2.9236(17) 3_666
