#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:06:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045256.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_7045256
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         'Cu2 I6, 2(I), 2(C6 H18 N3), 2(H2 O)'
_chemical_formula_sum            'C12 H40 Cu2 I8 N6 O2'
_chemical_formula_weight         1442.78
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-21
_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                 98.660(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1994(6)
_cell_length_b                   12.3080(7)
_cell_length_c                   14.8217(10)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9830
_cell_measurement_theta_min      3.6960
_cell_volume                     1659.07(18)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0384
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.490
_diffrn_reflns_theta_min         3.236
_exptl_absorpt_coefficient_mu    8.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40565
_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            colorless
_exptl_crystal_density_diffrn    2.888
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00437(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0241
_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)+(0.0190P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2676
_reflns_number_total             3078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04558a2.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
'Adding full bibliography for 7045253--7045258.cif.'
_cod_database_code               7045256
_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   1.00000
_shelx_estimated_absorpt_t_min   0.40565
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B), C3(H3D,H3E), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B)
2.d Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 1.19172(3) 0.01761(2) 0.60514(2) 0.02801(10) Uani 1 1 d .
I2 I 0.95150(3) 0.30492(2) 0.47268(2) 0.03052(10) Uani 1 1 d .
I3 I 0.74583(3) 0.11205(3) 0.65587(2) 0.03245(10) Uani 1 1 d .
I4 I 0.41562(3) 0.08095(3) 0.10931(2) 0.03718(11) Uani 1 1 d .
Cu1 Cu 0.93449(7) 0.10396(5) 0.53419(5) 0.04172(18) Uani 1 1 d .
N1 N 0.5638(4) 0.2393(3) 0.4433(2) 0.0330(10) Uani 1 1 d .
H1A H 0.5392 0.3009 0.4686 0.040 Uiso 1 1 calc R
H1B H 0.6518 0.2192 0.4718 0.040 Uiso 1 1 calc R
N2 N 0.3105(4) 0.2028(3) 0.3053(2) 0.0197(8) Uani 1 1 d .
H2 H 0.3402 0.1346 0.2793 0.024 Uiso 1 1 calc R
N3 N 0.0539(4) 0.0639(3) 0.1867(3) 0.0339(10) Uani 1 1 d .
H3A H 0.0896 0.0876 0.1378 0.041 Uiso 1 1 calc GR
H3B H -0.0348 0.0351 0.1697 0.041 Uiso 1 1 calc GR
H3C H 0.1137 0.0136 0.2150 0.041 Uiso 1 1 calc GR
C1 C 0.5727(5) 0.2587(4) 0.3460(3) 0.0315(11) Uani 1 1 d .
H1C H 0.6092 0.1939 0.3197 0.038 Uiso 1 1 calc R
H1D H 0.6414 0.3173 0.3406 0.038 Uiso 1 1 calc R
C2 C 0.4242(5) 0.2879(3) 0.2943(3) 0.0270(10) Uani 1 1 d .
H2A H 0.3931 0.3571 0.3161 0.032 Uiso 1 1 calc R
H2B H 0.4317 0.2958 0.2300 0.032 Uiso 1 1 calc R
C3 C 0.4549(5) 0.1545(4) 0.4556(3) 0.0339(12) Uani 1 1 d .
H3D H 0.4493 0.1460 0.5201 0.041 Uiso 1 1 calc R
H3E H 0.4856 0.0856 0.4328 0.041 Uiso 1 1 calc R
C4 C 0.3056(5) 0.1849(4) 0.4053(3) 0.0263(10) Uani 1 1 d .
H4A H 0.2360 0.1275 0.4124 0.032 Uiso 1 1 calc R
H4B H 0.2718 0.2507 0.4315 0.032 Uiso 1 1 calc R
C5 C 0.1656(4) 0.2366(3) 0.2531(3) 0.0268(10) Uani 1 1 d .
H5A H 0.1797 0.2529 0.1910 0.032 Uiso 1 1 calc R
H5B H 0.1355 0.3034 0.2797 0.032 Uiso 1 1 calc R
C6 C 0.0423(5) 0.1559(4) 0.2497(3) 0.0302(11) Uani 1 1 d .
H6A H 0.0409 0.1275 0.3106 0.036 Uiso 1 1 calc R
H6B H -0.0503 0.1931 0.2309 0.036 Uiso 1 1 calc R
O1W O 0.7792(4) -0.0171(3) 0.1211(2) 0.0433(9) Uani 1 1 d .
H1WA H 0.7084 0.0209 0.1346 0.065 Uiso 1 1 d G
H1WB H 0.7736 -0.0205 0.0634 0.065 Uiso 1 1 d G
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'
O O 0.0106 0.0060 '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
Cu1 I1 Cu1 70.18(2) . 3_756
I1 Cu1 I1 109.82(2) . 3_756
I1 Cu1 I3 106.88(2) 3_756 .
I1 Cu1 I3 112.04(3) . .
I2 Cu1 I1 107.36(2) . 3_756
I2 Cu1 I1 114.44(2) . .
I2 Cu1 I3 105.91(2) . .
H1A N1 H1B 107.9 . .
C1 N1 H1A 109.2 . .
C1 N1 H1B 109.2 . .
C1 N1 C3 111.9(4) . .
C3 N1 H1A 109.2 . .
C3 N1 H1B 109.2 . .
C2 N2 H2 108.3 . .
C4 N2 H2 108.3 . .
C4 N2 C2 109.4(3) . .
C5 N2 H2 108.3 . .
C5 N2 C2 109.2(3) . .
C5 N2 C4 113.2(3) . .
H3A N3 H3B 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
C6 N3 H3A 109.5 . .
C6 N3 H3B 109.5 . .
C6 N3 H3C 109.5 . .
N1 C1 H1C 109.5 . .
N1 C1 H1D 109.5 . .
N1 C1 C2 110.9(4) . .
H1C C1 H1D 108.1 . .
C2 C1 H1C 109.5 . .
C2 C1 H1D 109.5 . .
N2 C2 C1 111.7(3) . .
N2 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N1 C3 H3D 109.6 . .
N1 C3 H3E 109.6 . .
N1 C3 C4 110.3(4) . .
H3D C3 H3E 108.1 . .
C4 C3 H3D 109.6 . .
C4 C3 H3E 109.6 . .
N2 C4 C3 111.3(3) . .
N2 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
C3 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
N2 C5 H5A 108.2 . .
N2 C5 H5B 108.2 . .
N2 C5 C6 116.3(3) . .
H5A C5 H5B 107.4 . .
C6 C5 H5A 108.2 . .
C6 C5 H5B 108.2 . .
N3 C6 C5 113.6(4) . .
N3 C6 H6A 108.8 . .
N3 C6 H6B 108.8 . .
C5 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
H1WA O1W H1WB 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 2.6619(7) .
I1 Cu1 2.6701(7) 3_756
I2 Cu1 2.6489(7) .
I3 Cu1 2.6865(8) .
Cu1 I1 2.6701(7) 3_756
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 C1 1.476(6) .
N1 C3 1.478(6) .
N2 H2 0.9800 .
N2 C2 1.506(5) .
N2 C4 1.505(5) .
N2 C5 1.495(5) .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
N3 C6 1.481(6) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C1 C2 1.506(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3D 0.9700 .
C3 H3E 0.9700 .
C3 C4 1.509(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.503(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
O1W H1WA 0.8503 .
O1W H1WB 0.8498 .
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
N1 C1 C2 N2 -55.5(5)
N1 C3 C4 N2 57.2(5)
N2 C5 C6 N3 -75.4(5)
C1 N1 C3 C4 -57.1(5)
C2 N2 C4 C3 -56.1(5)
C2 N2 C5 C6 174.6(4)
C3 N1 C1 C2 56.2(5)
C4 N2 C2 C1 55.2(5)
C4 N2 C5 C6 -63.1(5)
C5 N2 C2 C1 179.6(4)
C5 N2 C4 C3 -178.2(4)
