#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:17:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/01/7230110.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_7230110
loop_
_publ_author_name
'Ovens, Jeffrey S.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Probing halogen⋯halogen interactions via thermal expansion
 analysis
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1769
_journal_paper_doi               10.1039/C7CE02167D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C6 H6 Au Cu I2 N4'
_chemical_formula_weight         648.45
_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
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5670(16)
_cell_length_b                   5.5064(5)
_cell_length_c                   15.8161(15)
_cell_measurement_reflns_used    7055
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.59
_cell_volume                     1370.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
; 
 SHELXT 2014/4 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.493
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    16.725
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    3.143
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0253P)²+5.7633P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                1990
_reflns_number_total             2088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce02167d2.cif
_cod_data_source_block           Cu_MeCN_Au3I
_cod_depositor_comments
'Adding full bibliography for 7230108--7230110.cif.'
_cod_database_code               7230110
_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.
;
_shelxl_version_number           2013-2
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
Au1 Au 0.5000 1.0000 0.5000 0.01697(6) Uani 1 2 d S . P
I1 I 0.65821(2) 0.86505(5) 0.52942(2) 0.02945(7) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.41976(12) 0.7500 0.02154(13) Uani 1 2 d S T P
N1 N 0.4894(2) 0.6280(6) 0.6459(2) 0.0254(6) Uani 1 1 d . . .
N2 N 0.4021(2) 0.1897(6) 0.7318(2) 0.0262(6) Uani 1 1 d . . .
C1 C 0.4920(2) 0.7631(7) 0.5916(2) 0.0221(7) Uani 1 1 d . . .
C21 C 0.3585(3) 0.0263(7) 0.7157(3) 0.0254(7) Uani 1 1 d . . .
C22 C 0.3027(3) -0.1855(8) 0.6946(4) 0.0361(9) Uani 1 1 d . . .
H22A H 0.2976 -0.2550 0.7498 0.054 Uiso 1 1 calc R U .
H22B H 0.3267 -0.3071 0.6641 0.054 Uiso 1 1 calc R U .
H22C H 0.2464 -0.1366 0.6559 0.054 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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 '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
C1 Au1 C1 180.0 5_676 .
C1 Au1 I1 88.63(10) 5_676 5_676
C1 Au1 I1 91.36(10) . 5_676
C1 Au1 I1 91.37(10) 5_676 .
C1 Au1 I1 88.64(10) . .
I1 Au1 I1 180.0 5_676 .
Au1 I1 I1 156.031(14) . 7_666
N1 Cu1 N1 108.7(2) . 2_656
N1 Cu1 N2 113.03(14) . .
N1 Cu1 N2 110.14(14) 2_656 .
N1 Cu1 N2 110.14(14) . 2_656
N1 Cu1 N2 113.03(14) 2_656 2_656
N2 Cu1 N2 101.7(2) . 2_656
C1 N1 Cu1 171.7(3) . .
C21 N2 Cu1 164.7(3) . .
N1 C1 Au1 178.2(3) . .
N2 C21 C22 179.5(5) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.984(4) 5_676
Au1 C1 1.984(4) .
Au1 I1 2.6219(3) 5_676
Au1 I1 2.6220(3) .
I1 I1 3.6734(5) 7_666
Cu1 N1 1.968(3) .
Cu1 N1 1.969(3) 2_656
Cu1 N2 2.007(3) .
Cu1 N2 2.007(3) 2_656
N1 C1 1.147(5) .
N2 C21 1.132(5) .
C21 C22 1.460(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
