#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216840.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_7216840
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 H16 Cu N6 O2'
_chemical_formula_weight         459.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.4693(6)
_cell_length_b                   14.3050(10)
_cell_length_c                   15.7364(14)
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      2.59
_cell_volume                     1906.5(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9112
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.8101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0313
_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)+(0.0275P)²+3.0578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1469
_reflns_number_total             1739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42481b1.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7216840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.2744(3) 0.46717(16) 0.37833(14) 0.0166(5) Uani 1 1 d .
H1 H 0.2132 0.4203 0.3540 0.020 Uiso 1 1 calc R
C2 C 0.4231(3) 0.48426(17) 0.34535(16) 0.0207(5) Uani 1 1 d .
H2 H 0.4615 0.4494 0.3000 0.025 Uiso 1 1 calc R
C3 C 0.5134(3) 0.55463(18) 0.38150(16) 0.0217(5) Uani 1 1 d .
H3 H 0.6137 0.5677 0.3605 0.026 Uiso 1 1 calc R
C4 C 0.4534(3) 0.60516(17) 0.44896(15) 0.0187(5) Uani 1 1 d .
H4 H 0.5130 0.6525 0.4737 0.022 Uiso 1 1 calc R
C5 C 0.3027(3) 0.58475(16) 0.47973(14) 0.0147(5) Uani 1 1 d .
C6 C 0.2308(3) 0.63114(15) 0.55295(14) 0.0147(5) Uani 1 1 d .
C7 C 0.3056(3) 0.71238(16) 0.59564(15) 0.0156(5) Uani 1 1 d .
C8 C 0.3316(3) 0.71345(18) 0.68325(15) 0.0218(5) Uani 1 1 d .
H8 H 0.3011 0.6630 0.7167 0.026 Uiso 1 1 calc R
C9 C 0.4032(3) 0.79023(18) 0.71963(16) 0.0253(6) Uani 1 1 d .
H9 H 0.4246 0.7915 0.7776 0.030 Uiso 1 1 calc R
C10 C 0.4425(3) 0.86535(18) 0.66832(16) 0.0227(6) Uani 1 1 d .
H10 H 0.4894 0.9173 0.6934 0.027 Uiso 1 1 calc R
C11 C 0.3498(3) 0.79123(16) 0.54981(15) 0.0168(5) Uani 1 1 d .
H11 H 0.3320 0.7914 0.4915 0.020 Uiso 1 1 calc R
N1 N 0.2153(2) 0.51551(13) 0.44388(12) 0.0147(4) Uani 1 1 d .
N2 N 0.4163(2) 0.86698(14) 0.58457(13) 0.0182(4) Uani 1 1 d .
N3 N 0.0963(2) 0.59633(13) 0.57926(12) 0.0168(4) Uani 1 1 d .
O1 O 0.0264(2) 0.63158(13) 0.64500(11) 0.0247(4) Uani 1 1 d .
Cu1 Cu 0.0000 0.5000 0.5000 0.01520(14) Uani 1 2 d S
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'
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 122.5(2) . .
C1 C2 C3 118.5(2) . .
C4 C3 C2 119.5(2) . .
C3 C4 C5 119.6(2) . .
N1 C5 C4 120.4(2) . .
N1 C5 C6 115.5(2) . .
C4 C5 C6 124.0(2) . .
N3 C6 C5 116.0(2) . .
N3 C6 C7 121.7(2) . .
C5 C6 C7 122.3(2) . .
C11 C7 C8 117.5(2) . .
C11 C7 C6 121.0(2) . .
C8 C7 C6 121.5(2) . .
C9 C8 C7 119.2(2) . .
C8 C9 C10 118.8(2) . .
N2 C10 C9 123.3(2) . .
N2 C11 C7 123.9(2) . .
C1 N1 C5 119.5(2) . .
C1 N1 Cu1 127.74(16) . .
C5 N1 Cu1 112.74(15) . .
C10 N2 C11 117.3(2) . .
C10 N2 Cu1 120.39(16) . 3_566
C11 N2 Cu1 122.24(16) . 3_566
O1 N3 C6 120.1(2) . .
O1 N3 Cu1 124.87(15) . .
C6 N3 Cu1 114.41(16) . .
N3 Cu1 N3 180.00(8) . 5_566
N3 Cu1 N1 80.37(8) . .
N3 Cu1 N1 99.63(8) 5_566 .
N3 Cu1 N1 99.63(8) . 5_566
N3 Cu1 N1 80.37(8) 5_566 5_566
N1 Cu1 N1 180.0 . 5_566
N3 Cu1 N2 85.53(8) . 3_466
N3 Cu1 N2 94.47(8) 5_566 3_466
N1 Cu1 N2 86.46(7) . 3_466
N1 Cu1 N2 93.54(7) 5_566 3_466
N3 Cu1 N2 94.47(8) . 7_655
N3 Cu1 N2 85.53(8) 5_566 7_655
N1 Cu1 N2 93.54(7) . 7_655
N1 Cu1 N2 86.46(7) 5_566 7_655
N2 Cu1 N2 180.00(8) 3_466 7_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(3) .
C1 C2 1.384(4) .
C2 C3 1.387(4) .
C3 C4 1.381(4) .
C4 C5 1.396(3) .
C5 N1 1.359(3) .
C5 C6 1.462(3) .
C6 N3 1.310(3) .
C6 C7 1.484(3) .
C7 C11 1.390(3) .
C7 C8 1.396(3) .
C8 C9 1.379(4) .
C9 C10 1.385(4) .
C10 N2 1.337(3) .
C11 N2 1.338(3) .
N1 Cu1 2.038(2) .
N2 Cu1 2.428(2) 3_566
N3 O1 1.294(3) .
N3 Cu1 2.030(2) .
Cu1 N3 2.030(2) 5_566
Cu1 N1 2.038(2) 5_566
Cu1 N2 2.428(2) 3_466
Cu1 N2 2.428(2) 7_655
