#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216839.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_7216839
loop_
_publ_author_name
'Argyle, Victoria J.'
'Roxburgh, Marina'
'Hanton, Lyall R.'
_publ_section_title
;
 Use of the oxime--oximato binding mode to stabilise mixed valence copper
 iodide polymer networks using dipyridyl ketone oxime ligands
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6345
_journal_paper_doi               10.1039/c3ce42481b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22 H17 Cu2 I2 N6 O2'
_chemical_formula_weight         778.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 108.285(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.2450(10)
_cell_length_b                   29.405(4)
_cell_length_c                   10.8415(15)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      34.01
_cell_measurement_theta_min      2.69
_cell_volume                     2495.7(6)
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43588
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.210
_exptl_absorpt_correction_T_max  0.6621
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+56.4427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                4461
_reflns_number_total             4606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42481b1.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7216839
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.0582(11) -0.3177(3) -0.0471(8) 0.0150(17) Uani 1 1 d .
H1 H 1.1057 -0.2934 -0.0788 0.018 Uiso 1 1 calc R
C2 C 1.0741(11) -0.3607(3) -0.0919(9) 0.0179(18) Uani 1 1 d .
H2 H 1.1324 -0.3654 -0.1516 0.022 Uiso 1 1 calc R
C3 C 1.0019(12) -0.3968(3) -0.0467(9) 0.0202(19) Uani 1 1 d .
H3 H 1.0148 -0.4264 -0.0726 0.024 Uiso 1 1 calc R
C4 C 0.9095(11) -0.3883(3) 0.0385(8) 0.0142(17) Uani 1 1 d .
H4 H 0.8551 -0.4119 0.0669 0.017 Uiso 1 1 calc R
C5 C 0.8994(10) -0.3440(3) 0.0808(8) 0.0121(16) Uani 1 1 d .
C6 C 0.7951(10) -0.3303(3) 0.1640(8) 0.0106(16) Uani 1 1 d .
C7 C 0.7923(11) 0.1363(3) 0.2772(8) 0.0126(16) Uani 1 1 d .
C8 C 0.9630(11) 0.1420(3) 0.2792(8) 0.0135(17) Uani 1 1 d .
H8 H 1.0257 0.1674 0.3176 0.016 Uiso 1 1 calc R
C9 C 1.0344(11) 0.1085(3) 0.2221(9) 0.0172(18) Uani 1 1 d .
H9 H 1.1464 0.1116 0.2216 0.021 Uiso 1 1 calc R
C10 C 0.9424(11) 0.0714(3) 0.1672(9) 0.0171(18) Uani 1 1 d .
H10 H 0.9945 0.0490 0.1324 0.020 Uiso 1 1 calc R
C11 C 0.7056(11) 0.0979(3) 0.2157(8) 0.0143(17) Uani 1 1 d .
H11 H 0.5922 0.0943 0.2124 0.017 Uiso 1 1 calc R
C12 C 1.2805(12) -0.2150(3) 0.0661(9) 0.0162(18) Uani 1 1 d .
H12 H 1.3012 -0.2449 0.0473 0.019 Uiso 1 1 calc R
C13 C 1.3913(11) -0.1816(3) 0.0520(9) 0.0192(19) Uani 1 1 d .
H13 H 1.4805 -0.1888 0.0201 0.023 Uiso 1 1 calc R
C14 C 1.3680(12) -0.1375(3) 0.0858(9) 0.0197(19) Uani 1 1 d .
H14 H 1.4424 -0.1146 0.0786 0.024 Uiso 1 1 calc R
C15 C 1.2300(11) -0.1277(3) 0.1313(9) 0.0168(18) Uani 1 1 d .
H15 H 1.2106 -0.0982 0.1542 0.020 Uiso 1 1 calc R
C16 C 1.1239(11) -0.1629(3) 0.1412(8) 0.0123(16) Uani 1 1 d .
C17 C 0.9862(11) -0.1568(3) 0.1976(8) 0.0143(17) Uani 1 1 d .
C18 C 0.9430(10) -0.1128(3) 0.2473(8) 0.0124(16) Uani 1 1 d .
C19 C 0.9806(11) -0.1061(3) 0.3813(9) 0.0183(18) Uani 1 1 d .
H19 H 1.0378 -0.1283 0.4400 0.022 Uiso 1 1 calc R
C20 C 0.9305(12) -0.0655(3) 0.4246(9) 0.0213(19) Uani 1 1 d .
H20 H 0.9539 -0.0600 0.5130 0.026 Uiso 1 1 calc R
C21 C 0.8463(12) -0.0339(3) 0.3349(9) 0.0206(19) Uani 1 1 d .
H21 H 0.8159 -0.0066 0.3646 0.025 Uiso 1 1 calc R
C22 C 0.8568(11) -0.0790(3) 0.1634(9) 0.0150(17) Uani 1 1 d .
H22 H 0.8336 -0.0832 0.0745 0.018 Uiso 1 1 calc R
N1 N 0.9775(9) -0.3091(2) 0.0402(7) 0.0139(15) Uani 1 1 d .
N2 N 0.7881(9) -0.2869(2) 0.1791(7) 0.0143(15) Uani 1 1 d .
N3 N 0.7758(9) 0.0660(2) 0.1612(7) 0.0149(15) Uani 1 1 d .
N4 N 1.1449(9) -0.2066(2) 0.1055(7) 0.0143(15) Uani 1 1 d .
N5 N 0.9037(9) -0.1936(2) 0.2058(7) 0.0140(15) Uani 1 1 d .
N6 N 0.8053(10) -0.0404(2) 0.2061(8) 0.0176(16) Uani 1 1 d .
O1 O 0.6945(8) -0.2703(2) 0.2493(6) 0.0174(13) Uani 1 1 d .
O2 O 0.7766(8) -0.1908(2) 0.2596(6) 0.0177(13) Uani 1 1 d .
H2' H 0.726(14) -0.224(4) 0.261(10) 0.021 Uiso 1 1 d .
Cu1 Cu 0.95358(14) -0.24877(3) 0.12073(11) 0.0150(2) Uani 1 1 d .
Cu2 Cu 0.64686(14) 0.00724(4) 0.08290(11) 0.0161(3) Uani 1 1 d .
I1 I 0.73082(7) -0.212784(19) -0.13037(5) 0.01642(17) Uani 1 1 d .
I2 I 0.63368(7) -0.005822(19) -0.15710(6) 0.01779(17) 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
N1 C1 C2 123.0(8) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 118.9(8) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C4 118.9(8) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 119.3(8) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 121.1(8) . .
N1 C5 C6 114.6(7) . .
C4 C5 C6 124.1(7) . .
N2 C6 C7 123.8(8) . 2_645
N2 C6 C5 113.8(7) . .
C7 C6 C5 122.4(7) 2_645 .
C11 C7 C8 117.8(8) . .
C11 C7 C6 120.0(8) . 2_655
C8 C7 C6 122.2(7) . 2_655
C9 C8 C7 117.9(8) . .
C9 C8 H8 121.0 . .
C7 C8 H8 121.0 . .
C10 C9 C8 120.6(8) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 N3 122.2(8) . .
C9 C10 H10 118.9 . .
N3 C10 H10 118.9 . .
N3 C11 C7 123.7(8) . .
N3 C11 H11 118.2 . .
C7 C11 H11 118.2 . .
N4 C12 C13 123.5(8) . .
N4 C12 H12 118.3 . .
C13 C12 H12 118.3 . .
C14 C13 C12 119.2(8) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 118.8(8) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C16 C15 C14 118.5(8) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
N4 C16 C15 122.8(8) . .
N4 C16 C17 114.7(7) . .
C15 C16 C17 122.4(8) . .
N5 C17 C16 114.9(7) . .
N5 C17 C18 120.7(8) . .
C16 C17 C18 124.4(7) . .
C22 C18 C19 118.8(8) . .
C22 C18 C17 121.3(8) . .
C19 C18 C17 119.9(8) . .
C20 C19 C18 118.6(8) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C21 C20 C19 118.8(9) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
N6 C21 C20 123.4(8) . .
N6 C21 H21 118.3 . .
C20 C21 H21 118.3 . .
N6 C22 C18 122.2(8) . .
N6 C22 H22 118.9 . .
C18 C22 H22 118.9 . .
C1 N1 C5 118.6(7) . .
C1 N1 Cu1 127.5(6) . .
C5 N1 Cu1 113.9(6) . .
C6 N2 O1 119.3(7) . .
C6 N2 Cu1 116.6(6) . .
O1 N2 Cu1 123.1(5) . .
C11 N3 C10 117.8(7) . .
C11 N3 Cu2 122.1(6) . .
C10 N3 Cu2 119.9(6) . .
C12 N4 C16 117.1(7) . .
C12 N4 Cu1 130.8(6) . .
C16 N4 Cu1 112.0(6) . .
C17 N5 O2 118.2(7) . .
C17 N5 Cu1 117.6(6) . .
O2 N5 Cu1 123.8(5) . .
C21 N6 C22 118.2(8) . .
C21 N6 Cu2 118.3(6) . .
C22 N6 Cu2 123.3(6) . .
N2 O1 H2' 106(4) . .
N5 O2 H2' 108(6) . .
N5 Cu1 N2 92.8(3) . .
N5 Cu1 N1 172.1(3) . .
N2 Cu1 N1 79.3(3) . .
N5 Cu1 N4 79.6(3) . .
N2 Cu1 N4 166.9(3) . .
N1 Cu1 N4 108.4(3) . .
N5 Cu1 I1 88.6(2) . .
N2 Cu1 I1 101.6(2) . .
N1 Cu1 I1 91.9(2) . .
N4 Cu1 I1 88.9(2) . .
N3 Cu2 N6 99.2(3) . .
N3 Cu2 Cu2 132.8(2) . 3_655
N6 Cu2 Cu2 127.0(2) . 3_655
N3 Cu2 I2 112.9(2) . .
N6 Cu2 I2 111.3(2) . .
Cu2 Cu2 I2 62.54(5) 3_655 .
N3 Cu2 I2 105.7(2) . 3_655
N6 Cu2 I2 102.9(2) . 3_655
Cu2 Cu2 I2 59.47(6) 3_655 3_655
I2 Cu2 I2 122.00(4) . 3_655
Cu2 I2 Cu2 58.00(4) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.340(11) .
C1 C2 1.377(13) .
C1 H1 0.9300 .
C2 C3 1.380(13) .
C2 H2 0.9300 .
C3 C4 1.392(13) .
C3 H3 0.9300 .
C4 C5 1.390(12) .
C4 H4 0.9300 .
C5 N1 1.356(11) .
C5 C6 1.484(11) .
C6 N2 1.292(11) .
C6 C7 1.477(11) 2_645
C7 C11 1.388(12) .
C7 C8 1.410(12) .
C7 C6 1.477(11) 2_655
C8 C9 1.389(12) .
C8 H8 0.9300 .
C9 C10 1.355(13) .
C9 H9 0.9300 .
C10 N3 1.364(12) .
C10 H10 0.9300 .
C11 N3 1.335(11) .
C11 H11 0.9300 .
C12 N4 1.339(11) .
C12 C13 1.382(13) .
C12 H12 0.9300 .
C13 C14 1.378(14) .
C13 H13 0.9300 .
C14 C15 1.405(13) .
C14 H14 0.9300 .
C15 C16 1.382(12) .
C15 H15 0.9300 .
C16 N4 1.368(11) .
C16 C17 1.459(12) .
C17 N5 1.295(11) .
C17 C18 1.486(11) .
C18 C22 1.384(12) .
C18 C19 1.401(13) .
C19 C20 1.392(13) .
C19 H19 0.9300 .
C20 C21 1.367(14) .
C20 H20 0.9300 .
C21 N6 1.344(12) .
C21 H21 0.9300 .
C22 N6 1.345(11) .
C22 H22 0.9300 .
N1 Cu1 2.015(7) .
N2 O1 1.334(9) .
N2 Cu1 2.015(7) .
N3 Cu2 2.065(7) .
N4 Cu1 2.053(7) .
N5 O2 1.353(9) .
N5 Cu1 1.972(7) .
N6 Cu2 2.087(8) .
O1 H2' 1.39(11) .
O2 H2' 1.06(11) .
Cu1 I1 2.9609(16) .
Cu2 Cu2 2.559(2) 3_655
Cu2 I2 2.5986(17) .
Cu2 I2 2.6770(18) 3_655
I2 Cu2 2.6770(18) 3_655
