#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:06:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045253.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_7045253
loop_
_publ_author_name
'Liu, Guang-Ning'
'Zhao, Ruo-Yu'
'Xu, Hong'
'Wang, Zi-Han'
'Liu, Qi-Sheng'
'Shahid, Malik Zeeshan'
'Miao, Jin-Ling'
'Chen, Guozhu'
'Li, Cuncheng'
_publ_section_title
;
 The structures, water stabilities and photoluminescence properties of two
 types of iodocuprate(i)-based hybrids.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2306
_journal_page_last               2317
_journal_paper_doi               10.1039/c7dt04558a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Cu I3, 2(C7 H8 N)'
_chemical_formula_sum            'C14 H16 Cu I3 N2'
_chemical_formula_weight         656.53
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.273(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6963(6)
_cell_length_b                   7.7917(6)
_cell_length_c                   25.1334(17)
_cell_measurement_reflns_used    3715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5240
_cell_measurement_theta_min      3.6110
_cell_volume                     1887.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10317
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.262
_exptl_absorpt_coefficient_mu    6.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2695
_reflns_number_total             3506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04558a2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7045253--7045258.cif.'
_cod_database_code               7045253
_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_max   'not measured'
_shelx_estimated_absorpt_t_min   'not measured'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.42567(2) 1.29285(3) 0.54992(2) 0.04647(6) Uani 1 1 d .
I2 I 0.72043(2) 0.92026(3) 0.63263(2) 0.05176(7) Uani 1 1 d .
I3 I 0.37942(3) 1.12944(3) 0.71497(2) 0.05598(7) Uani 1 1 d .
Cu1 Cu 0.50509(4) 1.11011(5) 0.63123(2) 0.04841(12) Uani 1 1 d .
N1 N 0.3096(3) 0.7207(3) 0.62583(10) 0.0389(7) Uani 1 1 d .
N2 N 0.8667(3) 0.3646(4) 0.66708(11) 0.0447(8) Uani 1 1 d .
C1 C 0.3587(3) 0.7522(4) 0.57839(13) 0.0418(9) Uani 1 1 d .
H1 H 0.4469 0.7135 0.5731 0.050 Uiso 1 1 calc R
C2 C 0.2826(3) 0.8389(4) 0.53818(13) 0.0387(9) Uani 1 1 d .
H2 H 0.3199 0.8611 0.5063 0.046 Uiso 1 1 calc R
C3 C 0.1489(3) 0.8945(4) 0.54493(13) 0.0377(9) Uani 1 1 d .
C4 C 0.0672(3) 0.9824(4) 0.50044(13) 0.0423(9) Uani 1 1 d .
H4 H 0.1121 1.0154 0.4712 0.051 Uiso 1 1 calc R
C5 C 0.1015(3) 0.8624(4) 0.59457(13) 0.0435(9) Uani 1 1 d .
H5 H 0.0137 0.8998 0.6009 0.052 Uiso 1 1 calc R
C6 C 0.1817(3) 0.7777(4) 0.63352(13) 0.0435(9) Uani 1 1 d .
H6 H 0.1480 0.7583 0.6663 0.052 Uiso 1 1 calc R
C7 C 0.3938(4) 0.6286(5) 0.66912(15) 0.0582(12) Uani 1 1 d .
H7A H 0.4137 0.5151 0.6573 0.087 Uiso 1 1 calc GR
H7B H 0.3434 0.6214 0.6999 0.087 Uiso 1 1 calc GR
H7C H 0.4791 0.6894 0.6785 0.087 Uiso 1 1 calc GR
C8 C 0.9984(4) 0.3242(5) 0.66117(14) 0.0539(11) Uani 1 1 d .
H8 H 1.0548 0.2787 0.6900 0.065 Uiso 1 1 calc R
C9 C 1.0511(3) 0.3484(4) 0.61398(13) 0.0479(10) Uani 1 1 d .
H9 H 1.1418 0.3158 0.6103 0.058 Uiso 1 1 calc R
C10 C 0.9687(3) 0.4229(4) 0.57054(14) 0.0410(9) Uani 1 1 d .
C11 C 1.0310(3) 0.4575(4) 0.52094(13) 0.0438(10) Uani 1 1 d .
H11 H 1.1204 0.4170 0.5186 0.053 Uiso 1 1 calc R
C12 C 0.8331(3) 0.4612(5) 0.57799(14) 0.0509(10) Uani 1 1 d .
H12 H 0.7744 0.5087 0.5501 0.061 Uiso 1 1 calc R
C13 C 0.7853(4) 0.4298(5) 0.62569(14) 0.0543(11) Uani 1 1 d .
H13 H 0.6932 0.4544 0.6297 0.065 Uiso 1 1 calc R
C14 C 0.8123(4) 0.3372(6) 0.71913(15) 0.0724(14) Uani 1 1 d .
H14A H 0.7209 0.3856 0.7179 0.109 Uiso 1 1 calc GR
H14B H 0.8724 0.3919 0.7470 0.109 Uiso 1 1 calc GR
H14C H 0.8081 0.2164 0.7263 0.109 Uiso 1 1 calc GR
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
I1 Cu1 I2 120.72(2) .
I1 Cu1 I3 120.060(19) .
I3 Cu1 I2 119.099(19) .
C1 N1 C7 121.3(3) .
C6 N1 C1 118.9(3) .
C6 N1 C7 119.8(3) .
C8 N2 C14 120.1(3) .
C13 N2 C8 119.5(3) .
C13 N2 C14 120.4(3) .
N1 C1 H1 119.0 .
N1 C1 C2 121.9(3) .
C2 C1 H1 119.0 .
C1 C2 H2 120.0 .
C1 C2 C3 119.9(3) .
C3 C2 H2 120.0 .
C2 C3 C4 118.9(3) .
C2 C3 C5 117.0(3) .
C5 C3 C4 124.1(3) .
C3 C4 H4 118.1 .
C4 C4 C3 123.7(4) 3_576
C4 C4 H4 118.1 3_576
C3 C5 H5 119.5 .
C6 C5 C3 120.9(3) .
C6 C5 H5 119.5 .
N1 C6 C5 121.4(3) .
N1 C6 H6 119.3 .
C5 C6 H6 119.3 .
N1 C7 H7A 109.5 .
N1 C7 H7B 109.5 .
N1 C7 H7C 109.5 .
H7A C7 H7B 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
N2 C8 H8 119.3 .
N2 C8 C9 121.3(3) .
C9 C8 H8 119.3 .
C8 C9 H9 120.0 .
C8 C9 C10 120.0(3) .
C10 C9 H9 120.0 .
C9 C10 C11 118.9(3) .
C12 C10 C9 116.9(3) .
C12 C10 C11 124.2(3) .
C10 C11 H11 117.6 .
C11 C11 C10 124.8(4) 3_766
C11 C11 H11 117.6 3_766
C10 C12 H12 119.9 .
C13 C12 C10 120.3(3) .
C13 C12 H12 119.9 .
N2 C13 C12 121.9(3) .
N2 C13 H13 119.1 .
C12 C13 H13 119.1 .
N2 C14 H14A 109.5 .
N2 C14 H14B 109.5 .
N2 C14 H14C 109.5 .
H14A C14 H14B 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.5403(5) .
I2 Cu1 2.5560(5) .
I3 Cu1 2.5490(5) .
N1 C1 1.354(4) .
N1 C6 1.351(4) .
N1 C7 1.473(4) .
N2 C8 1.339(5) .
N2 C13 1.336(4) .
N2 C14 1.479(5) .
C1 H1 0.9300 .
C1 C2 1.363(4) .
C2 H2 0.9300 .
C2 C3 1.395(4) .
C3 C4 1.467(4) .
C3 C5 1.398(5) .
C4 C4 1.330(6) 3_576
C4 H4 0.9300 .
C5 H5 0.9300 .
C5 C6 1.354(4) .
C6 H6 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8 0.9300 .
C8 C9 1.355(5) .
C9 H9 0.9300 .
C9 C10 1.406(4) .
C10 C11 1.469(5) .
C10 C12 1.380(5) .
C11 C11 1.330(6) 3_766
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.354(5) .
C13 H13 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
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_4
N1 C1 C2 C3 -1.5(5) .
N2 C8 C9 C10 2.3(5) .
C1 N1 C6 C5 1.1(5) .
C1 C2 C3 C4 -177.9(3) .
C1 C2 C3 C5 2.3(4) .
C2 C3 C4 C4 169.6(4) 3_576
C2 C3 C5 C6 -1.5(5) .
C3 C5 C6 N1 -0.2(5) .
C4 C3 C5 C6 178.8(3) .
C5 C3 C4 C4 -10.7(6) 3_576
C6 N1 C1 C2 -0.3(5) .
C7 N1 C1 C2 -179.2(3) .
C7 N1 C6 C5 -179.9(3) .
C8 N2 C13 C12 -1.9(5) .
C8 C9 C10 C11 176.2(3) .
C8 C9 C10 C12 -2.8(5) .
C9 C10 C11 C11 -173.0(4) 3_766
C9 C10 C12 C13 1.1(5) .
C10 C12 C13 N2 1.2(6) .
C11 C10 C12 C13 -177.9(3) .
C12 C10 C11 C11 6.0(6) 3_766
C13 N2 C8 C9 0.1(5) .
C14 N2 C8 C9 -179.8(4) .
C14 N2 C13 C12 178.0(4) .
