#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220165.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_7220165
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
;
2014-12-03 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                   28.800(6)
_cell_length_b                   10.330(2)
_cell_length_c                   9.2214(18)
_cell_measurement_reflns_used    3159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.04
_cell_volume                     2743.4(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      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13019
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.933
_exptl_absorpt_correction_T_max  0.2097
_exptl_absorpt_correction_T_min  0.1614
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.610
_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         2.302
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0315
_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)+(0.0474P)²+22.9915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3009
_reflns_number_total             3159
_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        2743.4(10)
_cod_original_sg_symbol_H-M      Ama2
_cod_database_code               7220165
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 0.52167(6) 0.64753(7) 0.02928(16) Uani 1 2 d S
I2 I 0.336993(18) 0.29390(4) 0.37902(5) 0.03318(13) Uani 1 1 d .
I3 I 0.2500 0.06559(6) 0.64276(6) 0.02488(14) Uani 1 2 d S
Cu1 Cu 0.2500 0.29504(15) 0.4892(2) 0.0461(4) Uani 1 2 d S
Cu2 Cu 0.29470(3) 0.51527(8) 0.39175(14) 0.0310(2) Uani 1 1 d .
N1 N 0.40129(18) 0.8592(5) 0.4106(7) 0.0256(12) Uani 1 1 d .
N2 N 0.34297(17) 0.6705(6) 0.4014(7) 0.0235(11) Uani 1 1 d .
C1 C 0.4334(3) 0.9728(8) 0.4197(10) 0.039(2) Uani 1 1 d .
H1A H 0.4297 1.0137 0.5137 0.046 Uiso 1 1 calc R
H1B H 0.4247 1.0355 0.3463 0.046 Uiso 1 1 calc R
C2 C 0.4849(2) 0.9371(8) 0.3988(16) 0.047(2) Uani 1 1 d .
H2A H 0.4889 0.8916 0.3076 0.057 Uiso 1 1 calc R
H2B H 0.4949 0.8803 0.4765 0.057 Uiso 1 1 calc R
C3 C 0.3993(4) 0.8014(9) 0.2610(10) 0.044(2) Uani 1 1 d .
H3A H 0.4303 0.7770 0.2300 0.053 Uiso 1 1 calc R
H3B H 0.3873 0.8647 0.1930 0.053 Uiso 1 1 calc R
C4 C 0.3678(3) 0.6819(9) 0.2628(9) 0.038(2) Uani 1 1 d .
H4A H 0.3455 0.6879 0.1843 0.046 Uiso 1 1 calc R
H4B H 0.3864 0.6048 0.2473 0.046 Uiso 1 1 calc R
C5 C 0.3526(3) 0.9052(8) 0.4552(13) 0.045(2) Uani 1 1 d .
H5A H 0.3432 0.9775 0.3949 0.054 Uiso 1 1 calc R
H5B H 0.3530 0.9338 0.5554 0.054 Uiso 1 1 calc R
C6 C 0.3182(3) 0.7927(7) 0.4372(11) 0.036(2) Uani 1 1 d .
H6A H 0.3008 0.7813 0.5264 0.043 Uiso 1 1 calc R
H6B H 0.2964 0.8130 0.3604 0.043 Uiso 1 1 calc R
C7 C 0.4143(3) 0.7565(8) 0.5156(9) 0.0320(17) Uani 1 1 d .
H7A H 0.4168 0.7936 0.6119 0.038 Uiso 1 1 calc R
H7B H 0.4444 0.7212 0.4896 0.038 Uiso 1 1 calc R
C8 C 0.3782(3) 0.6478(7) 0.5168(8) 0.0278(15) Uani 1 1 d .
H8A H 0.3935 0.5653 0.5006 0.033 Uiso 1 1 calc R
H8B H 0.3631 0.6447 0.6107 0.033 Uiso 1 1 calc R
Cl1 Cl 0.5000 0.5000 0.3355(5) 0.0640(9) Uani 1 2 d SDU
O1 O 0.5000 0.5000 0.4795(12) 0.0640(9) Uani 1 2 d SDU
O2 O 0.4682(5) 0.5746(16) 0.2538(18) 0.0640(9) Uani 0.50 1 d PDU
O3 O 0.5483(4) 0.5197(17) 0.2931(18) 0.0640(9) Uani 0.50 1 d PDU
O4 O 0.4969(5) 0.3695(13) 0.2773(18) 0.0640(9) 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 57.23(4) 4 .
Cu2 I1 Cu1 60.97(4) 4 .
Cu2 I1 Cu1 60.97(4) . .
Cu2 I2 Cu1 62.87(4) . .
Cu2 I3 Cu2 57.34(4) 5_545 8_545
Cu2 I3 Cu1 127.24(4) 5_545 .
Cu2 I3 Cu1 127.24(4) 8_545 .
I2 Cu1 I2 135.84(8) 4 .
I2 Cu1 I1 101.69(4) 4 .
I2 Cu1 I1 101.69(4) . .
I2 Cu1 I3 100.89(4) 4 .
I2 Cu1 I3 100.89(4) . .
I1 Cu1 I3 117.20(7) . .
I2 Cu1 Cu2 108.24(6) 4 .
I2 Cu1 Cu2 56.62(3) . .
I1 Cu1 Cu2 58.24(4) . .
I3 Cu1 Cu2 150.84(4) . .
I2 Cu1 Cu2 56.62(3) 4 4
I2 Cu1 Cu2 108.24(6) . 4
I1 Cu1 Cu2 58.24(4) . 4
I3 Cu1 Cu2 150.84(4) . 4
Cu2 Cu1 Cu2 55.52(5) . 4
N2 Cu2 Cu2 130.87(16) . 4
N2 Cu2 I2 111.11(16) . .
Cu2 Cu2 I2 118.01(2) 4 .
N2 Cu2 I3 101.75(17) . 5_554
Cu2 Cu2 I3 61.33(2) 4 5_554
I2 Cu2 I3 110.94(4) . 5_554
N2 Cu2 I1 104.96(18) . .
Cu2 Cu2 I1 61.38(2) 4 .
I2 Cu2 I1 106.64(4) . .
I3 Cu2 I1 121.09(3) 5_554 .
N2 Cu2 Cu1 155.86(18) . .
Cu2 Cu2 Cu1 62.24(2) 4 .
I2 Cu2 Cu1 60.52(3) . .
I3 Cu2 Cu1 102.37(5) 5_554 .
I1 Cu2 Cu1 60.78(5) . .
C7 N1 C1 111.5(6) . .
C7 N1 C3 108.9(6) . .
C1 N1 C3 112.7(6) . .
C7 N1 C5 106.1(6) . .
C1 N1 C5 107.9(6) . .
C3 N1 C5 109.5(7) . .
C4 N2 C6 111.0(7) . .
C4 N2 C8 107.6(6) . .
C6 N2 C8 107.6(6) . .
C4 N2 Cu2 110.0(5) . .
C6 N2 Cu2 109.7(4) . .
C8 N2 Cu2 110.9(4) . .
N1 C1 C2 113.6(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 . .
C1 C2 C2 109.6(8) . 2_675
C1 C2 H2A 109.7 . .
C2 C2 H2A 109.7 2_675 .
C1 C2 H2B 109.7 . .
C2 C2 H2B 109.7 2_675 .
H2A C2 H2B 108.2 . .
N1 C3 C4 109.4(7) . .
N1 C3 H3A 109.8 . .
C4 C3 H3A 109.8 . .
N1 C3 H3B 109.8 . .
C4 C3 H3B 109.8 . .
H3A C3 H3B 108.2 . .
N2 C4 C3 111.2(7) . .
N2 C4 H4A 109.4 . .
C3 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
N1 C5 C6 109.0(6) . .
N1 C5 H5A 109.9 . .
C6 C5 H5A 109.9 . .
N1 C5 H5B 109.9 . .
C6 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
N2 C6 C5 110.9(6) . .
N2 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.0 . .
N1 C7 C8 110.9(6) . .
N1 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.0 . .
N2 C8 C7 110.0(6) . .
N2 C8 H8A 109.7 . .
C7 C8 H8A 109.7 . .
N2 C8 H8B 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
O1 Cl1 O2 122.2(7) . 2_665
O1 Cl1 O2 122.2(7) . .
O2 Cl1 O2 115.6(13) 2_665 .
O1 Cl1 O4 111.7(7) . .
O2 Cl1 O4 48.6(9) 2_665 .
O2 Cl1 O4 105.6(9) . .
O1 Cl1 O4 111.7(7) . 2_665
O2 Cl1 O4 105.6(9) 2_665 2_665
O2 Cl1 O4 48.6(9) . 2_665
O4 Cl1 O4 136.7(14) . 2_665
O1 Cl1 O3 105.5(7) . .
O2 Cl1 O3 46.9(9) 2_665 .
O2 Cl1 O3 113.5(9) . .
O4 Cl1 O3 95.2(9) . .
O4 Cl1 O3 73.3(8) 2_665 .
O1 Cl1 O3 105.5(7) . 2_665
O2 Cl1 O3 113.5(9) 2_665 2_665
O2 Cl1 O3 46.9(9) . 2_665
O4 Cl1 O3 73.3(8) . 2_665
O4 Cl1 O3 95.2(9) 2_665 2_665
O3 Cl1 O3 149.0(14) . 2_665
O3 O2 O4 135.6(15) 2_665 2_665
O3 O2 Cl1 68.7(9) 2_665 .
O4 O2 Cl1 67.5(9) 2_665 .
O2 O3 Cl1 64.5(10) 2_665 .
O2 O3 O4 102.9(12) 2_665 2_665
Cl1 O3 O4 53.2(6) . 2_665
O2 O4 Cl1 63.9(10) 2_665 .
O2 O4 O3 109.3(12) 2_665 2_665
Cl1 O4 O3 53.5(6) . 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 2.6879(13) 4
I1 Cu2 2.6879(13) .
I1 Cu1 2.7589(19) .
I2 Cu2 2.5935(11) .
I2 Cu1 2.7037(10) .
I3 Cu2 2.6832(14) 5_545
I3 Cu2 2.6832(14) 8_545
I3 Cu1 2.7609(18) .
Cu1 I2 2.7037(10) 4
Cu1 Cu2 2.7641(17) .
Cu1 Cu2 2.7641(17) 4
Cu2 N2 2.124(5) .
Cu2 Cu2 2.5747(17) 4
Cu2 I3 2.6832(13) 5_554
N1 C7 1.485(10) .
N1 C1 1.497(9) .
N1 C3 1.504(12) .
N1 C5 1.535(9) .
N2 C4 1.470(10) .
N2 C6 1.486(10) .
N2 C8 1.490(9) .
C1 C2 1.541(10) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C2 1.562(15) 2_675
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.533(11) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.536(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.530(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
Cl1 O1 1.328(11) .
Cl1 O2 1.414(12) 2_665
Cl1 O2 1.414(12) .
Cl1 O4 1.454(13) .
Cl1 O4 1.454(13) 2_665
Cl1 O3 1.459(12) .
Cl1 O3 1.459(12) 2_665
O2 O3 1.14(2) 2_665
O2 O4 1.18(2) 2_665
O3 O2 1.14(2) 2_665
O3 O4 1.739(17) 2_665
O4 O2 1.18(2) 2_665
O4 O3 1.739(17) 2_665
