#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180427 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/96/7209658.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_7209658
loop_
_publ_author_name
'Smart, Paul'
'Bejarano-Villafuerte, Ángela'
'Brammer, Lee'
_publ_section_title
;
 Coordination chemistry meets halogen bonding and hydrogen bonding:
 building networks from 3-iodobenzoate paddlewheel units [Cu2(3-Ibz)4(L)2]
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3151
_journal_paper_doi               10.1039/c3ce26890j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H10 Cu I2 N O4, C H4 O'
_chemical_formula_sum            'C17 H14 Cu I2 N O5'
_chemical_formula_weight         629.63
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-06-28
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.3750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6172(6)
_cell_length_b                   10.9922(3)
_cell_length_c                   17.0958(5)
_cell_measurement_reflns_used    8358
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.576
_cell_measurement_theta_min      2.236
_cell_volume                     3739.59(18)
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29854
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.498
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.712377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0733 before and 0.0305 after correction.
The Ratio of minimum to maximum transmission is 0.712377.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            translucent
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.994
_refine_diff_density_min         -2.294
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0561
_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)+(0.0578P)²+52.8521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                4026
_reflns_number_total             5606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26890j.txt
_cod_data_source_block           ilb1211_0m
_cod_database_code               7209658
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.81859(3) 0.12025(8) 0.61296(8) 0.0445(2) Uani 0.942(4) 1 d P A 1
Cu4 Cu 0.50121(3) 0.55018(6) 0.56978(4) 0.01896(15) Uani 1 1 d . . .
I1 I 0.62356(7) 0.93098(8) 0.24440(11) 0.0607(4) Uani 0.803(3) 1 d P B 1
O6 O 0.59166(19) 0.4794(4) 0.6337(2) 0.0264(8) Uani 1 1 d . . .
O5 O 0.5369(2) 0.6903(4) 0.5332(3) 0.0287(9) Uani 1 1 d . . .
N1 N 0.5031(2) 0.6436(4) 0.6827(3) 0.0214(9) Uani 1 1 d . . .
O3 O 0.5351(2) 0.6041(4) 0.4137(3) 0.0288(9) Uani 1 1 d . . .
C7 C 0.6826(3) 0.3553(6) 0.6544(4) 0.0293(12) Uani 1 1 d . . .
C8 C 0.5036(3) 0.7646(5) 0.6841(4) 0.0281(12) Uani 1 1 d . . .
H8 H 0.5067 0.8071 0.6377 0.034 Uiso 1 1 calc R . .
C9 C 0.5000 0.5881(7) 0.7500 0.0211(15) Uani 1 2 d S . .
H9 H 0.5000 0.5016 0.7500 0.025 Uiso 1 2 calc SR . .
C10 C 0.5457(3) 0.6922(5) 0.4657(3) 0.0243(11) Uani 1 1 d . . .
C11 C 0.5830(4) 0.8145(7) 0.3736(5) 0.0402(16) Uani 1 1 d . B .
H11 H 0.5742 0.7459 0.3359 0.048 Uiso 1 1 calc R . .
C12 C 0.5800(4) 0.9099(6) 0.5002(4) 0.0369(15) Uani 1 1 d . B .
H12 H 0.5686 0.9068 0.5469 0.044 Uiso 1 1 calc R . .
C13 C 0.7136(3) 0.3682(6) 0.7465(4) 0.0361(14) Uani 1 1 d . A .
H13 H 0.6934 0.4172 0.7731 0.043 Uiso 1 1 calc R . .
C14 C 0.5708(3) 0.8082(6) 0.4466(4) 0.0289(12) Uani 1 1 d . . .
C16 C 0.7124(3) 0.2808(6) 0.6180(4) 0.0351(14) Uani 1 1 d . A .
H16 H 0.6912 0.2691 0.5554 0.042 Uiso 1 1 calc R . .
C17 C 0.7729(3) 0.2230(7) 0.6716(4) 0.0369(14) Uani 1 1 d . . .
C18 C 0.7740(3) 0.3095(8) 0.7993(4) 0.0449(18) Uani 1 1 d . . .
H18 H 0.7949 0.3200 0.8619 0.054 Uiso 1 1 calc R A .
C23 C 0.6078(4) 0.9207(7) 0.3567(6) 0.049(2) Uani 1 1 d . . .
C24 C 0.5000 0.8303(8) 0.7500 0.0330(19) Uani 1 2 d S . .
H24 H 0.5000 0.9167 0.7500 0.040 Uiso 1 2 calc SR . .
C25 C 0.8044(4) 0.2366(7) 0.7636(5) 0.0448(17) Uani 1 1 d . A .
H25 H 0.8457 0.1968 0.8006 0.054 Uiso 1 1 calc R . .
C34 C 0.6212(4) 1.0222(7) 0.4140(6) 0.054(2) Uani 1 1 d . B .
H34 H 0.6403 1.0941 0.4046 0.065 Uiso 1 1 calc R . .
C37 C 0.6063(4) 1.0159(7) 0.4843(5) 0.054(2) Uani 1 1 d . . .
H37 H 0.6142 1.0846 0.5216 0.065 Uiso 1 1 calc R B .
C38 C 0.6163(3) 0.4146(5) 0.5962(3) 0.0230(11) Uani 1 1 d . . .
O7 O 0.2664(4) 0.3289(9) 0.5125(6) 0.093(3) Uani 1 1 d . . .
H7 H 0.2984 0.2965 0.5570 0.140 Uiso 1 1 calc R . .
C39 C 0.2911(5) 0.3858(8) 0.4604(6) 0.056(2) Uani 1 1 d . . .
H39A H 0.2787 0.3377 0.4066 0.085 Uiso 1 1 calc R . .
H39B H 0.3402 0.3921 0.4945 0.085 Uiso 1 1 calc R . .
H39C H 0.2717 0.4674 0.4438 0.085 Uiso 1 1 calc R . .
O8 O 0.5896(2) 0.3931(4) 0.5139(3) 0.0298(9) Uani 1 1 d . . .
I1A I 0.6539(3) 0.9423(4) 0.2890(4) 0.0607(4) Uani 0.197(3) 1 d P B 2
I2A I 0.8188(5) 0.1450(13) 0.5820(12) 0.0445(2) Uani 0.058(4) 1 d P A 2
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
O6 Cu4 Cu4 84.56(12) . 5_666
O6 Cu4 O5 90.61(18) . .
O6 Cu4 N1 96.73(17) . .
O6 Cu4 O8 169.28(16) . 5_666
O5 Cu4 Cu4 82.78(12) . 5_666
O5 Cu4 N1 94.24(17) . .
N1 Cu4 Cu4 176.78(13) . 5_666
O3 Cu4 Cu4 86.44(12) 5_666 5_666
O3 Cu4 O6 88.50(19) 5_666 .
O3 Cu4 O5 169.22(17) 5_666 .
O3 Cu4 N1 96.53(17) 5_666 .
O3 Cu4 O8 90.89(19) 5_666 5_666
O8 Cu4 Cu4 84.72(12) 5_666 5_666
O8 Cu4 O5 87.99(19) 5_666 .
O8 Cu4 N1 93.97(17) 5_666 .
C38 O6 Cu4 122.7(3) . .
C10 O5 Cu4 124.6(4) . .
C8 N1 Cu4 119.1(4) . .
C8 N1 C9 116.5(5) . .
C9 N1 Cu4 124.4(4) . .
C10 O3 Cu4 121.0(3) . 5_666
C13 C7 C38 121.0(6) . .
C16 C7 C13 118.5(6) . .
C16 C7 C38 120.4(5) . .
N1 C8 C24 122.5(6) . .
N1 C9 N1 125.5(7) 2_656 .
O5 C10 C14 117.1(5) . .
O3 C10 O5 125.1(5) . .
O3 C10 C14 117.8(5) . .
C23 C11 C14 119.9(7) . .
C37 C12 C14 119.1(7) . .
C18 C13 C7 120.0(7) . .
C11 C14 C10 119.5(6) . .
C12 C14 C10 119.6(6) . .
C12 C14 C11 120.8(6) . .
C7 C16 C17 120.9(6) . .
I2 C17 I2A 13.3(4) . .
C16 C17 I2 119.3(5) . .
C16 C17 C25 120.8(7) . .
C16 C17 I2A 109.5(6) . .
C25 C17 I2 119.9(5) . .
C25 C17 I2A 128.3(6) . .
C25 C18 C13 121.9(6) . .
C11 C23 I1 119.7(7) . .
C11 C23 C34 119.5(7) . .
C11 C23 I1A 128.7(7) . .
C34 C23 I1 120.8(5) . .
C34 C23 I1A 108.8(6) . .
I1A C23 I1 20.8(2) . .
C8 C24 C8 116.6(8) 2_656 .
C18 C25 C17 118.0(6) . .
C37 C34 C23 119.7(7) . .
C12 C37 C34 120.7(8) . .
O6 C38 C7 117.1(5) . .
O6 C38 O8 125.7(5) . .
O8 C38 C7 117.2(5) . .
C38 O8 Cu4 122.2(4) . 5_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 C17 2.081(7) .
Cu4 Cu4 2.6053(12) 5_666
Cu4 O6 1.964(4) .
Cu4 O5 1.973(4) .
Cu4 N1 2.168(4) .
Cu4 O3 1.962(4) 5_666
Cu4 O8 1.965(4) 5_666
I1 C23 2.115(8) .
O6 C38 1.254(7) .
O5 C10 1.260(7) .
N1 C8 1.330(7) .
N1 C9 1.334(6) .
O3 Cu4 1.962(4) 5_666
O3 C10 1.259(7) .
C7 C13 1.393(8) .
C7 C16 1.384(9) .
C7 C38 1.497(8) .
C8 C24 1.374(7) .
C9 N1 1.334(6) 2_656
C10 C14 1.494(8) .
C11 C14 1.402(9) .
C11 C23 1.385(10) .
C12 C14 1.396(9) .
C12 C37 1.392(10) .
C13 C18 1.388(9) .
C16 C17 1.387(9) .
C17 C25 1.393(10) .
C17 I2A 2.381(17) .
C18 C25 1.372(12) .
C23 C34 1.419(13) .
C23 I1A 1.904(8) .
C24 C8 1.374(7) 2_656
C34 C37 1.395(13) .
C38 O8 1.262(6) .
O7 C39 1.403(12) .
O8 Cu4 1.965(4) 5_666
