#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220166.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_7220166
loop_
_publ_author_name
'Zeng, Guang'
'Xing, Shanghua'
'Han, Xu'
'Xin, Bingjing'
'Yang, Yulin'
'Wang, Xiuru'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Reversible photoluminescence switching behavior and luminescence
 thermochromism of copper (І) halide cluster coordination polymers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05157F
_journal_year                    2015
_chemical_formula_moiety         'C16 H32 Cu3 I4 N4, Cl O4'
_chemical_formula_sum            'C16 H32 Cl Cu3 I4 N4 O4'
_chemical_formula_weight         1078.13
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-09 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.536(6)
_cell_length_b                   10.276(2)
_cell_length_c                   9.2102(18)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.05
_cell_volume                     2700.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12864
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.043
_exptl_absorpt_correction_T_max  0.2154
_exptl_absorpt_correction_T_min  0.1720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.917
_refine_diff_density_min         -2.482
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+48.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3037
_reflns_number_total             3092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra05157f2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2700.7(9)
_cod_original_sg_symbol_H-M      Ama2
_cod_database_code               7220166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.2500 0.51066(6) 0.64900(6) 0.01233(13) Uani 1 2 d S
I2 I 0.337410(15) 0.28356(4) 0.37780(5) 0.01525(11) Uani 1 1 d .
I3 I 0.2500 0.05724(5) 0.64361(6) 0.01030(12) Uani 1 2 d S
Cu1 Cu 0.2500 0.28685(12) 0.48959(15) 0.0171(3) Uani 1 2 d S
Cu2 Cu 0.29490(3) 0.50579(7) 0.39276(11) 0.01253(16) Uani 1 1 d .
N1 N 0.40146(18) 0.8539(5) 0.4131(7) 0.0134(11) Uani 1 1 d .
N2 N 0.34317(17) 0.6624(5) 0.4043(6) 0.0104(11) Uani 1 1 d .
C1 C 0.4336(2) 0.9700(7) 0.4214(8) 0.0164(15) Uani 1 1 d .
H1A H 0.4305 1.0094 0.5166 0.020 Uiso 1 1 calc R
H1B H 0.4236 1.0337 0.3501 0.020 Uiso 1 1 calc R
C2 C 0.4854(2) 0.9371(7) 0.3948(12) 0.0244(16) Uani 1 1 d .
H2A H 0.4967 0.8792 0.4703 0.029 Uiso 1 1 calc R
H2B H 0.4888 0.8931 0.3021 0.029 Uiso 1 1 calc R
C3 C 0.3975(3) 0.8021(7) 0.2602(8) 0.0189(15) Uani 1 1 d .
H3A H 0.4285 0.7836 0.2220 0.023 Uiso 1 1 calc R
H3B H 0.3828 0.8666 0.1982 0.023 Uiso 1 1 calc R
C4 C 0.3676(3) 0.6758(7) 0.2624(8) 0.0185(15) Uani 1 1 d .
H4A H 0.3447 0.6786 0.1846 0.022 Uiso 1 1 calc R
H4B H 0.3877 0.6010 0.2466 0.022 Uiso 1 1 calc R
C5 C 0.3530(2) 0.8958(7) 0.4642(9) 0.0169(14) Uani 1 1 d .
H5A H 0.3431 0.9727 0.4113 0.020 Uiso 1 1 calc R
H5B H 0.3540 0.9173 0.5668 0.020 Uiso 1 1 calc R
C6 C 0.3178(2) 0.7840(6) 0.4384(9) 0.0161(15) Uani 1 1 d .
H6A H 0.2988 0.7716 0.5245 0.019 Uiso 1 1 calc R
H6B H 0.2972 0.8064 0.3585 0.019 Uiso 1 1 calc R
C7 C 0.4175(3) 0.7440(7) 0.5130(8) 0.0136(13) Uani 1 1 d .
H7A H 0.4229 0.7774 0.6100 0.016 Uiso 1 1 calc R
H7B H 0.4466 0.7073 0.4773 0.016 Uiso 1 1 calc R
C8 C 0.3792(2) 0.6376(6) 0.5171(7) 0.0122(13) Uani 1 1 d .
H8A H 0.3933 0.5531 0.5009 0.015 Uiso 1 1 calc R
H8B H 0.3645 0.6368 0.6121 0.015 Uiso 1 1 calc R
Cl1 Cl 0.5000 0.5000 0.3185(3) 0.0133(4) Uani 1 2 d SDU
O1 O 0.5000 0.5000 0.4742(12) 0.051(3) Uani 1 2 d SDU
O2 O 0.4659(6) 0.5773(16) 0.2479(19) 0.056(4) Uani 0.50 1 d PDU
O3 O 0.5472(3) 0.5567(9) 0.3051(11) 0.0133(4) Uani 0.50 1 d PDU
O4 O 0.5029(3) 0.3674(9) 0.2632(11) 0.0133(4) Uani 0.50 1 d PDU
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'
Cl Cl 0.1484 0.1585 '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
Cu2 I1 Cu2 56.98(4) 4 .
Cu2 I1 Cu1 60.76(3) 4 .
Cu2 I1 Cu1 60.76(3) . .
Cu2 I2 Cu1 62.33(3) . .
Cu2 I3 Cu2 57.10(4) 5_545 8_545
Cu2 I3 Cu1 127.60(3) 5_545 .
Cu2 I3 Cu1 127.60(3) 8_545 .
I2 Cu1 I2 135.12(6) 4 .
I2 Cu1 I1 102.46(3) 4 .
I2 Cu1 I1 102.46(3) . .
I2 Cu1 Cu2 108.57(4) 4 .
I2 Cu1 Cu2 56.88(3) . .
I1 Cu1 Cu2 58.85(3) . .
I2 Cu1 Cu2 56.88(3) 4 4
I2 Cu1 Cu2 108.57(4) . 4
I1 Cu1 Cu2 58.85(3) . 4
Cu2 Cu1 Cu2 55.79(4) . 4
I2 Cu1 I3 100.71(3) 4 .
I2 Cu1 I3 100.71(3) . .
I1 Cu1 I3 116.43(5) . .
Cu2 Cu1 I3 150.68(3) . .
Cu2 Cu1 I3 150.68(3) 4 .
N2 Cu2 Cu2 130.51(14) . 4
N2 Cu2 I2 111.56(14) . .
Cu2 Cu2 I2 117.93(2) 4 .
N2 Cu2 I3 101.77(16) . 5_554
Cu2 Cu2 I3 61.45(2) 4 5_554
I2 Cu2 I3 110.63(4) . 5_554
N2 Cu2 I1 104.57(16) . .
Cu2 Cu2 I1 61.508(19) 4 .
I2 Cu2 I1 106.66(4) . .
I3 Cu2 I1 121.36(3) 5_554 .
N2 Cu2 Cu1 155.62(17) . .
Cu2 Cu2 Cu1 62.10(2) 4 .
I2 Cu2 Cu1 60.79(3) . .
I3 Cu2 Cu1 102.54(4) 5_554 .
I1 Cu2 Cu1 60.39(4) . .
C1 N1 C3 111.8(5) . .
C1 N1 C5 108.2(5) . .
C3 N1 C5 108.7(6) . .
C1 N1 C7 111.9(5) . .
C3 N1 C7 108.9(5) . .
C5 N1 C7 107.2(5) . .
C6 N2 C8 109.6(5) . .
C6 N2 C4 109.7(6) . .
C8 N2 C4 107.9(5) . .
C6 N2 Cu2 109.5(4) . .
C8 N2 Cu2 110.8(4) . .
C4 N2 Cu2 109.3(4) . .
N1 C1 C2 113.8(6) . .
N1 C1 H1A 108.8 . .
C2 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C2 C2 C1 109.6(7) 2_675 .
C2 C2 H2A 109.8 2_675 .
C1 C2 H2A 109.8 . .
C2 C2 H2B 109.8 2_675 .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
N1 C3 C4 108.9(5) . .
N1 C3 H3A 109.9 . .
C4 C3 H3A 109.9 . .
N1 C3 H3B 109.9 . .
C4 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
N2 C4 C3 110.2(6) . .
N2 C4 H4A 109.6 . .
C3 C4 H4A 109.6 . .
N2 C4 H4B 109.6 . .
C3 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
N1 C5 C6 109.4(6) . .
N1 C5 H5A 109.8 . .
C6 C5 H5A 109.8 . .
N1 C5 H5B 109.8 . .
C6 C5 H5B 109.8 . .
H5A C5 H5B 108.2 . .
N2 C6 C5 110.1(5) . .
N2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.2 . .
N1 C7 C8 109.0(5) . .
N1 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
N1 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
N2 C8 C7 110.6(5) . .
N2 C8 H8A 109.5 . .
C7 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
O2 Cl1 O2 125.2(15) . 2_665
O2 Cl1 O1 117.4(7) . .
O2 Cl1 O1 117.4(7) 2_665 .
O2 Cl1 O4 113.8(8) . .
O2 Cl1 O4 43.5(8) 2_665 .
O1 Cl1 O4 110.5(4) . .
O2 Cl1 O4 43.5(8) . 2_665
O2 Cl1 O4 113.8(8) 2_665 2_665
O1 Cl1 O4 110.5(4) . 2_665
O4 Cl1 O4 139.0(8) . 2_665
O2 Cl1 O3 63.6(8) . 2_665
O2 Cl1 O3 111.6(8) 2_665 2_665
O1 Cl1 O3 94.8(4) . 2_665
O4 Cl1 O3 69.6(5) . 2_665
O4 Cl1 O3 106.8(5) 2_665 2_665
O2 Cl1 O3 111.6(8) . .
O2 Cl1 O3 63.6(8) 2_665 .
O1 Cl1 O3 94.8(4) . .
O4 Cl1 O3 106.8(5) . .
O4 Cl1 O3 69.6(5) 2_665 .
O3 Cl1 O3 170.4(8) 2_665 .
O4 O2 Cl1 70.4(9) 2_665 .
O4 O2 O3 130.1(13) 2_665 2_665
Cl1 O2 O3 60.1(7) . 2_665
Cl1 O3 O2 56.3(6) . 2_665
Cl1 O3 O4 54.7(4) . 2_665
O2 O3 O4 97.5(8) 2_665 2_665
O2 O4 Cl1 66.1(9) 2_665 .
O2 O4 O3 119.7(11) 2_665 2_665
Cl1 O4 O3 55.6(4) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.6859(11) 4
I1 Cu2 2.6859(11) .
I1 Cu1 2.7286(15) .
I2 Cu2 2.5894(10) .
I2 Cu1 2.6987(8) .
I3 Cu2 2.6809(12) 5_545
I3 Cu2 2.6809(12) 8_545
I3 Cu1 2.7530(14) .
Cu1 I2 2.6987(8) 4
Cu1 Cu2 2.7384(14) .
Cu1 Cu2 2.7384(14) 4
Cu2 N2 2.121(5) .
Cu2 Cu2 2.5625(16) 4
Cu2 I3 2.6809(12) 5_554
N1 C1 1.506(8) .
N1 C3 1.509(9) .
N1 C5 1.522(8) .
N1 C7 1.528(8) .
N2 C6 1.479(9) .
N2 C8 1.483(8) .
N2 C4 1.488(9) .
C1 C2 1.538(9) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C2 1.537(14) 2_675
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.554(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.545(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.547(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
Cl1 O2 1.414(14) .
Cl1 O2 1.414(14) 2_665
Cl1 O1 1.433(11) .
Cl1 O4 1.457(9) .
Cl1 O4 1.457(9) 2_665
Cl1 O3 1.473(9) 2_665
Cl1 O3 1.473(9) .
O2 O4 1.065(19) 2_665
O2 O3 1.521(19) 2_665
O3 O2 1.521(19) 2_665
O3 O4 1.674(12) 2_665
O4 O2 1.065(19) 2_665
O4 O3 1.674(12) 2_665
