#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:19:13 +0300 (Fri, 06 May 2016) $
#$Revision: 182691 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038712.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_7038712
loop_
_publ_author_name
'Liu, Jian-Jun'
'Chen, Yong'
'Lin, Mei-Jin'
'Huang, Chang-Cang'
'Dai, Wen-Xin'
_publ_section_title
;
 Two-semiconductive-component hybrid coordination polymers with
 controllable photo-induced electron-transfer properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6339
_journal_page_last               6342
_journal_paper_doi               10.1039/c6dt00455e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C12 H6 Cu I N2 O2'
_chemical_formula_sum            'C12 H6 Cu I N2 O2'
_chemical_formula_weight         400.63
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.484(3)
_cell_length_b                   4.1532(8)
_cell_length_c                   20.910(4)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5552
_cell_measurement_theta_min      3.2015
_cell_volume                     1257.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Saturn724 CCD (2x2 bin mode)'
_diffrn_measurement_method       'Omiga scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11114
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.199
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.767
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0782P)²+2.1446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2404
_reflns_number_total             2844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00455e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038711--7038712.cif.
;
_cod_database_code               7038712
_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           2014/6
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
_atom_site_refinement_flags_adp
I1 I 0.13537(2) 0.78319(8) 0.00719(2) 0.04089(15) Uani 1 1 d . .
Cu1 Cu -0.04046(6) 0.72442(17) 0.03611(3) 0.0507(2) Uani 1 1 d . .
N1 N -0.0401(3) 0.6935(11) 0.1336(2) 0.0463(10) Uani 1 1 d . .
N2 N -0.0303(3) 0.6244(12) 0.33427(18) 0.0440(9) Uani 1 1 d . .
C1 C -0.1071(4) 0.8132(14) 0.1673(2) 0.0479(13) Uani 1 1 d . .
H1 H -0.1562 0.9143 0.1455 0.057 Uiso 1 1 calc R U
C2 C -0.1082(4) 0.7964(14) 0.2333(2) 0.0481(13) Uani 1 1 d . .
H2 H -0.1568 0.8836 0.2555 0.058 Uiso 1 1 calc R U
C3 C -0.0358(4) 0.6477(14) 0.2649(2) 0.0439(11) Uani 1 1 d . .
C4 C 0.0334(4) 0.5176(17) 0.2305(2) 0.0576(15) Uani 1 1 d . .
H4 H 0.0828 0.4139 0.2513 0.069 Uiso 1 1 calc R U
C5 C 0.0292(4) 0.5414(16) 0.1648(2) 0.0554(14) Uani 1 1 d . .
H5 H 0.0759 0.4493 0.1415 0.066 Uiso 1 1 calc R U
C6 C -0.0992(3) 0.4553(13) 0.3645(2) 0.0403(10) Uani 1 1 d . .
C7 C -0.0863(3) 0.4078(12) 0.4342(2) 0.0359(9) Uani 1 1 d . .
C8 C -0.0060(3) 0.5276(11) 0.46700(19) 0.0339(9) Uani 1 1 d . .
C9 C 0.0605(3) 0.7049(11) 0.4348(2) 0.0366(10) Uani 1 1 d . .
C10 C 0.0471(4) 0.7706(13) 0.3657(2) 0.0446(12) Uani 1 1 d . .
C11 C -0.1522(4) 0.2399(13) 0.4671(2) 0.0428(12) Uani 1 1 d . .
H11 H -0.2054 0.1659 0.4456 0.051 Uiso 1 1 calc R U
C12 C 0.1382(4) 0.8183(13) 0.4668(2) 0.0441(12) Uani 1 1 d . .
H12 H 0.1819 0.9341 0.4448 0.053 Uiso 1 1 calc R U
O1 O -0.1650(3) 0.3479(12) 0.33425(18) 0.0598(11) Uani 1 1 d . .
O2 O 0.0968(3) 0.9475(14) 0.33723(18) 0.0737(15) Uani 1 1 d . .
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 69.68(3) 3_575 .
Cu1 I1 Cu1 104.14(3) 3_575 3_565
Cu1 I1 Cu1 61.01(3) . 3_565
N1 Cu1 I1 112.20(14) . 3_575
N1 Cu1 I1 105.45(15) . .
I1 Cu1 I1 110.32(3) 3_575 .
N1 Cu1 I1 105.81(14) . 3_565
I1 Cu1 I1 104.14(3) 3_575 3_565
I1 Cu1 I1 118.99(3) . 3_565
N1 Cu1 Cu1 122.06(14) . 3_565
I1 Cu1 Cu1 125.63(4) 3_575 3_565
I1 Cu1 Cu1 59.63(3) . 3_565
I1 Cu1 Cu1 59.36(3) 3_565 3_565
N1 Cu1 Cu1 124.26(14) . 3_575
I1 Cu1 Cu1 55.83(3) 3_575 3_575
I1 Cu1 Cu1 54.49(3) . 3_575
I1 Cu1 Cu1 129.77(4) 3_565 3_575
Cu1 Cu1 Cu1 93.42(5) 3_565 3_575
C1 N1 C5 118.3(4) . .
C1 N1 Cu1 122.3(4) . .
C5 N1 Cu1 119.4(4) . .
C6 N2 C10 125.1(4) . .
C6 N2 C3 118.3(4) . .
C10 N2 C3 116.7(4) . .
N1 C1 C2 123.4(5) . .
C3 C2 C1 117.9(5) . .
C4 C3 C2 119.3(5) . .
C4 C3 N2 119.0(5) . .
C2 C3 N2 121.7(5) . .
C3 C4 C5 119.4(5) . .
N1 C5 C4 121.7(5) . .
O1 C6 N2 120.8(4) . .
O1 C6 C7 122.5(5) . .
N2 C6 C7 116.7(4) . .
C11 C7 C8 120.3(4) . .
C11 C7 C6 119.5(4) . .
C8 C7 C6 120.2(4) . .
C8 C8 C9 119.6(5) 3_566 .
C8 C8 C7 119.3(5) 3_566 .
C9 C8 C7 121.1(4) . .
C12 C9 C8 120.8(4) . .
C12 C9 C10 119.3(4) . .
C8 C9 C10 119.9(4) . .
O2 C10 N2 120.7(4) . .
O2 C10 C9 122.6(5) . .
N2 C10 C9 116.6(4) . .
C7 C11 C12 119.8(4) . 3_566
C9 C12 C11 120.3(5) . 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6077(8) 3_575
I1 Cu1 2.6504(10) .
I1 Cu1 2.6576(9) 3_565
Cu1 N1 2.043(4) .
Cu1 I1 2.6076(8) 3_575
Cu1 I1 2.6576(9) 3_565
Cu1 Cu1 2.6943(15) 3_565
Cu1 Cu1 3.0040(16) 3_575
N1 C1 1.316(7) .
N1 C5 1.335(7) .
N2 C6 1.392(6) .
N2 C10 1.416(7) .
N2 C3 1.453(6) .
C1 C2 1.384(7) .
C2 C3 1.366(8) .
C3 C4 1.366(8) .
C4 C5 1.377(7) .
C6 O1 1.210(6) .
C6 C7 1.474(6) .
C7 C11 1.385(7) .
C7 C8 1.418(6) .
C8 C8 1.404(8) 3_566
C8 C9 1.404(6) .
C9 C12 1.372(7) .
C9 C10 1.476(6) .
C10 O2 1.201(6) .
C11 C12 1.411(7) 3_566
C12 C11 1.411(7) 3_566
