#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:08:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179615 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/79/4507906.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_4507906
loop_
_publ_author_name
'Dong, Ming-Ming'
'He, Lu-Lu'
'Fan, Ya-Juan'
'Zang, Shuang-Quan'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 Seven Copper Coordination Polymers Based on 5-Iodo-Isophthalic Acid:
 Halogen-Related Bonding and N-Donor Auxiliary Ligands Modulating Effect
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3353
_journal_paper_doi               10.1021/cg400033s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C20 H13 Cu I N2 O5'
_chemical_formula_sum            'C20 H13 Cu I N2 O5'
_chemical_formula_weight         551.76
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.146(5)
_cell_length_b                   17.611(9)
_cell_length_c                   13.737(5)
_cell_measurement_reflns_used    7436
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.53
_cell_volume                     1855.7(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD area detector'
_diffrn_measurement_method       'ω 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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.6404
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0329
_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)+(0.0353P)²+2.9919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                2914
_reflns_number_total             3262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400033s_si_002.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1855.7(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4507906
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 1.31635(3) 0.062232(15) 0.49856(3) 0.05049(15) Uani 1 1 d .
Cu1 Cu 1.23542(5) 0.37584(2) 0.67781(4) 0.02585(15) Uani 1 1 d .
O1 O 0.5940(3) 0.04151(15) 0.2393(3) 0.0435(7) Uani 1 1 d .
O1W O 1.2917(3) 0.48380(14) 0.7078(3) 0.0423(7) Uani 1 1 d .
H1WA H 1.2265 0.5186 0.6841 0.063 Uiso 1 1 d R
H1WB H 1.3619 0.4949 0.6947 0.063 Uiso 1 1 d R
O2 O 0.4788(3) 0.15268(14) 0.2455(2) 0.0359(6) Uani 1 1 d .
O3 O 0.8625(4) 0.38378(14) 0.3498(3) 0.0417(7) Uani 1 1 d .
O4 O 1.1468(3) 0.36829(14) 0.4859(2) 0.0332(6) Uani 1 1 d .
N1 N 0.9819(4) 0.38926(16) 0.6228(3) 0.0260(6) Uani 1 1 d .
N2 N 1.1833(4) 0.26658(16) 0.6966(3) 0.0254(6) Uani 1 1 d .
C1 C 1.0947(4) 0.13312(19) 0.4278(3) 0.0270(7) Uani 1 1 d .
C2 C 0.9298(5) 0.1003(2) 0.3712(3) 0.0285(8) Uani 1 1 d .
H10 H 0.9170 0.0478 0.3630 0.034 Uiso 1 1 calc R
C3 C 0.7836(4) 0.14735(19) 0.3266(3) 0.0242(7) Uani 1 1 d .
C4 C 0.8049(4) 0.22592(19) 0.3381(3) 0.0235(7) Uani 1 1 d .
H12 H 0.7074 0.2571 0.3069 0.028 Uiso 1 1 calc R
C5 C 0.9705(4) 0.25826(18) 0.3957(3) 0.0225(7) Uani 1 1 d .
C6 C 1.1172(4) 0.21127(19) 0.4413(3) 0.0257(7) Uani 1 1 d .
H14 H 1.2285 0.2322 0.4803 0.031 Uiso 1 1 calc R
C7 C 0.9952(5) 0.34429(19) 0.4116(3) 0.0274(8) Uani 1 1 d .
C8 C 0.6055(4) 0.10979(19) 0.2654(3) 0.0270(7) Uani 1 1 d .
C17 C 1.2881(5) 0.2062(2) 0.7359(3) 0.0326(8) Uani 1 1 d .
H17 H 1.4063 0.2133 0.7666 0.039 Uiso 1 1 calc R
C18 C 1.2280(5) 0.1327(2) 0.7329(4) 0.0364(9) Uani 1 1 d .
H18 H 1.3050 0.0919 0.7611 0.044 Uiso 1 1 calc R
C19 C 1.0534(5) 0.1214(2) 0.6876(4) 0.0369(9) Uani 1 1 d .
H19 H 1.0120 0.0729 0.6861 0.044 Uiso 1 1 calc R
C20 C 0.9373(5) 0.1835(2) 0.6433(3) 0.0282(8) Uani 1 1 d .
C21 C 0.7520(5) 0.1776(2) 0.5910(3) 0.0366(9) Uani 1 1 d .
H21 H 0.7022 0.1303 0.5846 0.044 Uiso 1 1 calc R
C22 C 0.6493(5) 0.2400(2) 0.5511(3) 0.0366(9) Uani 1 1 d .
H22 H 0.5298 0.2346 0.5169 0.044 Uiso 1 1 calc R
C23 C 0.7203(4) 0.3145(2) 0.5603(3) 0.0284(8) Uani 1 1 d .
C24 C 0.6215(5) 0.3824(2) 0.5222(3) 0.0362(9) Uani 1 1 d .
H24 H 0.5018 0.3812 0.4897 0.043 Uiso 1 1 calc R
C25 C 0.7040(5) 0.4500(2) 0.5337(4) 0.0391(9) Uani 1 1 d .
H25 H 0.6398 0.4948 0.5080 0.047 Uiso 1 1 calc R
C26 C 0.8842(5) 0.4521(2) 0.5839(3) 0.0334(8) Uani 1 1 d .
H26 H 0.9376 0.4984 0.5904 0.040 Uiso 1 1 calc R
C27 C 0.9012(4) 0.32172(19) 0.6108(3) 0.0238(7) Uani 1 1 d .
C28 C 1.0100(4) 0.25528(19) 0.6514(3) 0.0240(7) 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'
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'
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'
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
O2 Cu1 O1W 92.80(11) 4_666 .
O2 Cu1 N1 169.90(11) 4_666 .
O1W Cu1 N1 94.68(11) . .
O2 Cu1 N2 88.94(11) 4_666 .
O1W Cu1 N2 161.34(13) . .
N1 Cu1 N2 81.81(11) . .
O2 Cu1 O4 97.45(11) 4_666 .
O1W Cu1 O4 100.70(11) . .
N1 Cu1 O4 87.84(11) . .
N2 Cu1 O4 97.49(10) . .
Cu1 O1W H1WA 127.9 . .
Cu1 O1W H1WB 110.5 . .
H1WA O1W H1WB 104.0 . .
C8 O2 Cu1 127.8(2) . 4_465
C7 O4 Cu1 119.4(2) . .
C26 N1 C27 118.3(3) . .
C26 N1 Cu1 128.8(2) . .
C27 N1 Cu1 112.2(2) . .
C17 N2 C28 117.9(3) . .
C17 N2 Cu1 129.8(2) . .
C28 N2 Cu1 112.0(2) . .
C6 C1 C2 121.5(3) . .
C6 C1 I1 119.3(2) . .
C2 C1 I1 119.2(3) . .
C1 C2 C3 119.0(3) . .
C1 C2 H10 120.5 . .
C3 C2 H10 120.5 . .
C4 C3 C2 119.8(3) . .
C4 C3 C8 122.4(3) . .
C2 C3 C8 117.8(3) . .
C5 C4 C3 120.8(3) . .
C5 C4 H12 119.6 . .
C3 C4 H12 119.6 . .
C4 C5 C6 119.5(3) . .
C4 C5 C7 121.1(3) . .
C6 C5 C7 119.4(3) . .
C1 C6 C5 119.3(3) . .
C1 C6 H14 120.3 . .
C5 C6 H14 120.3 . .
O3 C7 O4 126.5(3) . .
O3 C7 C5 116.2(3) . .
O4 C7 C5 117.2(3) . .
O1 C8 O2 125.8(3) . .
O1 C8 C3 118.5(3) . .
O2 C8 C3 115.7(3) . .
N2 C17 C18 122.8(3) . .
N2 C17 H17 118.6 . .
C18 C17 H17 118.6 . .
C19 C18 C17 119.2(3) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 119.9(3) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C28 C20 C19 116.8(3) . .
C28 C20 C21 118.8(3) . .
C19 C20 C21 124.4(3) . .
C22 C21 C20 120.8(3) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 121.7(3) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C27 C23 C24 116.6(3) . .
C27 C23 C22 118.5(3) . .
C24 C23 C22 124.9(3) . .
C25 C24 C23 119.3(3) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C24 C25 C26 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
N1 C26 C25 121.8(4) . .
N1 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
N1 C27 C23 123.5(3) . .
N1 C27 C28 116.7(3) . .
C23 C27 C28 119.8(3) . .
N2 C28 C20 123.3(3) . .
N2 C28 C27 116.4(3) . .
C20 C28 C27 120.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C1 2.114(3) .
Cu1 O2 1.954(3) 4_666
Cu1 O1W 1.954(3) .
Cu1 N1 2.024(3) .
Cu1 N2 2.032(3) .
Cu1 O4 2.302(3) .
O1 C8 1.243(4) .
O1W H1WA 0.7902 .
O1W H1WB 0.7799 .
O2 C8 1.281(4) .
O2 Cu1 1.954(3) 4_465
O3 C7 1.247(4) .
O4 C7 1.265(4) .
N1 C26 1.337(5) .
N1 C27 1.362(4) .
N2 C17 1.333(5) .
N2 C28 1.365(4) .
C1 C6 1.389(5) .
C1 C2 1.391(5) .
C2 C3 1.399(5) .
C2 H10 0.9300 .
C3 C4 1.394(5) .
C3 C8 1.519(5) .
C4 C5 1.393(5) .
C4 H12 0.9300 .
C5 C6 1.400(5) .
C5 C7 1.530(4) .
C6 H14 0.9300 .
C17 C18 1.398(5) .
C17 H17 0.9300 .
C18 C19 1.376(6) .
C18 H18 0.9300 .
C19 C20 1.410(5) .
C19 H19 0.9300 .
C20 C28 1.405(5) .
C20 C21 1.440(5) .
C21 C22 1.352(6) .
C21 H21 0.9300 .
C22 C23 1.439(5) .
C22 H22 0.9300 .
C23 C27 1.409(5) .
C23 C24 1.416(5) .
C24 C25 1.372(6) .
C24 H24 0.9300 .
C25 C26 1.398(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.437(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O3 0.79 1.85 2.615(4) 162.4 3_766
O1W H1WB O1 0.78 1.97 2.594(4) 136.9 4_666
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_1
O2 Cu1 O4 C7 143.9(3) 4_666
O1W Cu1 O4 C7 -121.8(3) .
N1 Cu1 O4 C7 -27.4(3) .
N2 Cu1 O4 C7 54.0(3) .
O2 Cu1 N1 C26 157.7(6) 4_666
O1W Cu1 N1 C26 20.0(3) .
N2 Cu1 N1 C26 -178.4(3) .
O4 Cu1 N1 C26 -80.5(3) .
O2 Cu1 N1 C27 -32.1(8) 4_666
O1W Cu1 N1 C27 -169.7(2) .
N2 Cu1 N1 C27 -8.2(2) .
O4 Cu1 N1 C27 89.7(2) .
O2 Cu1 N2 C17 -2.8(3) 4_666
O1W Cu1 N2 C17 -98.4(5) .
N1 Cu1 N2 C17 -178.7(3) .
O4 Cu1 N2 C17 94.6(3) .
O2 Cu1 N2 C28 -176.3(2) 4_666
O1W Cu1 N2 C28 88.0(4) .
N1 Cu1 N2 C28 7.7(2) .
O4 Cu1 N2 C28 -79.0(2) .
C6 C1 C2 C3 0.2(6) .
I1 C1 C2 C3 178.7(3) .
C1 C2 C3 C4 0.9(5) .
C1 C2 C3 C8 -179.9(3) .
C2 C3 C4 C5 -1.4(5) .
C8 C3 C4 C5 179.4(3) .
C3 C4 C5 C6 0.8(5) .
C3 C4 C5 C7 -178.3(3) .
C2 C1 C6 C5 -0.8(5) .
I1 C1 C6 C5 -179.3(2) .
C4 C5 C6 C1 0.3(5) .
C7 C5 C6 C1 179.4(3) .
Cu1 O4 C7 O3 95.0(4) .
Cu1 O4 C7 C5 -84.7(3) .
C4 C5 C7 O3 -15.3(5) .
C6 C5 C7 O3 165.6(3) .
C4 C5 C7 O4 164.5(3) .
C6 C5 C7 O4 -14.6(5) .
Cu1 O2 C8 O1 3.9(6) 4_465
Cu1 O2 C8 C3 -176.1(2) 4_465
C4 C3 C8 O1 166.6(4) .
C2 C3 C8 O1 -12.7(5) .
C4 C3 C8 O2 -13.4(5) .
C2 C3 C8 O2 167.3(3) .
C28 N2 C17 C18 -0.2(6) .
Cu1 N2 C17 C18 -173.5(3) .
N2 C17 C18 C19 0.0(6) .
C17 C18 C19 C20 1.0(6) .
C18 C19 C20 C28 -1.7(6) .
C18 C19 C20 C21 178.1(4) .
C28 C20 C21 C22 -0.6(6) .
C19 C20 C21 C22 179.6(4) .
C20 C21 C22 C23 -0.7(6) .
C21 C22 C23 C27 0.9(6) .
C21 C22 C23 C24 -179.0(4) .
C27 C23 C24 C25 1.4(6) .
C22 C23 C24 C25 -178.7(4) .
C23 C24 C25 C26 -0.8(6) .
C27 N1 C26 C25 1.1(6) .
Cu1 N1 C26 C25 170.9(3) .
C24 C25 C26 N1 -0.5(6) .
C26 N1 C27 C23 -0.5(5) .
Cu1 N1 C27 C23 -171.8(3) .
C26 N1 C27 C28 178.7(3) .
Cu1 N1 C27 C28 7.3(4) .
C24 C23 C27 N1 -0.8(5) .
C22 C23 C27 N1 179.3(3) .
C24 C23 C27 C28 -179.9(3) .
C22 C23 C27 C28 0.2(5) .
C17 N2 C28 C20 -0.6(5) .
Cu1 N2 C28 C20 173.8(3) .
C17 N2 C28 C27 179.5(3) .
Cu1 N2 C28 C27 -6.1(4) .
C19 C20 C28 N2 1.6(5) .
C21 C20 C28 N2 -178.2(3) .
C19 C20 C28 C27 -178.5(3) .
C21 C20 C28 C27 1.7(5) .
N1 C27 C28 N2 -0.8(5) .
C23 C27 C28 N2 178.4(3) .
N1 C27 C28 C20 179.3(3) .
C23 C27 C28 C20 -1.5(5) .
