#------------------------------------------------------------------------------
#$Date: 2021-04-19 09:01:01 +0200 (lun 19 de abr de 2021) $
#$Revision: 264290 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561881.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_1561881
loop_
_publ_author_name
'Kuai, Hai-Wei'
'Cheng, Xiao-Chun'
'Li, Deng-Hao'
'Hu, Tao'
'Zhu, Xiao-Hong'
_publ_section_title
;
 Syntheses, characterization and properties of silver, copper and
 palladium complexes from bis(oxazoline)-containing ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              65
_journal_page_last               75
_journal_paper_doi               10.1016/j.jssc.2015.04.021
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         'C22 H22 Cu4 I4 N6 O4'
_chemical_formula_sum            'C22 H22 Cu4 I4 N6 O4'
_chemical_formula_weight         1196.22
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_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(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   17.642(5)
_cell_length_b                   21.495(5)
_cell_length_c                   7.950(5)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.31
_cell_volume                     3015(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8551
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    6.920
_exptl_absorpt_correction_T_max  0.3689
_exptl_absorpt_correction_T_min  0.3383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADBAS; Sheldrick, 1996)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0313
_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)+(0.0626P)²+3.0479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                1410
_reflns_number_total             1712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-228-65.cif
_cod_data_source_block           Cu-3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'Ccca '
_cod_database_code               1561881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'x+1, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'-x, y+1/2, z-1/2'
'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
Cu1 Cu 0.04307(4) 0.19903(3) 0.37744(12) 0.0648(3) Uani 1 1 d . . .
I1 I 0.100161(19) 0.307153(15) 0.47616(5) 0.04608(18) Uani 1 1 d . . .
N1 N 0.0000 0.0696(2) 0.2500 0.0300(11) Uani 1 2 d S . .
N11 N 0.1124(2) 0.13072(18) 0.4491(5) 0.0363(9) Uani 1 1 d . . .
O1 O 0.1724(2) 0.03943(18) 0.4716(5) 0.0497(10) Uani 1 1 d . . .
C1 C 0.0543(2) 0.03698(18) 0.3274(5) 0.0288(9) Uani 1 1 d . . .
C2 C 0.0568(3) -0.02781(19) 0.3297(6) 0.0360(10) Uani 1 1 d . . .
H1 H 0.0961 -0.0485 0.3840 0.043 Uiso 1 1 calc R . .
C3 C 0.0000 -0.0607(3) 0.2500 0.0400(15) Uani 1 2 d S . .
H2 H 0.0000 -0.1040 0.2500 0.048 Uiso 1 2 calc SR . .
C11 C 0.1131(2) 0.0733(2) 0.4169(6) 0.0319(9) Uani 1 1 d . . .
C12 C 0.1825(3) 0.1454(3) 0.5424(7) 0.0479(13) Uani 1 1 d . . .
H3 H 0.1710 0.1648 0.6495 0.057 Uiso 1 1 calc R . .
H4 H 0.2149 0.1729 0.4777 0.057 Uiso 1 1 calc R . .
C13 C 0.2198(3) 0.0824(2) 0.5679(7) 0.0489(13) Uani 1 1 d . . .
H5 H 0.2714 0.0826 0.5255 0.059 Uiso 1 1 calc R . .
H6 H 0.2206 0.0711 0.6861 0.059 Uiso 1 1 calc R . .
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
N11 Cu1 Cu1 126.63(12) . 4
N11 Cu1 I1 117.62(12) . 6_455
Cu1 Cu1 I1 70.41(5) 4 6_455
N11 Cu1 I1 109.13(11) . .
Cu1 Cu1 I1 117.69(2) 4 .
I1 Cu1 I1 108.57(3) 6_455 .
N11 Cu1 Cu1 162.67(12) . 6_455
Cu1 Cu1 Cu1 70.01(4) 4 6_455
I1 Cu1 Cu1 59.85(3) 6_455 6_455
I1 Cu1 Cu1 59.75(3) . 6_455
N11 Cu1 Cu1 137.27(13) . 7_455
Cu1 Cu1 Cu1 57.10(4) 4 7_455
I1 Cu1 Cu1 103.77(2) 6_455 7_455
I1 Cu1 Cu1 63.73(4) . 7_455
Cu1 Cu1 Cu1 52.89(3) 6_455 7_455
N11 Cu1 I1 91.67(13) . 7_455
Cu1 Cu1 I1 56.62(5) 4 7_455
I1 Cu1 I1 126.71(3) 6_455 7_455
I1 Cu1 I1 100.91(4) . 7_455
Cu1 Cu1 I1 103.211(19) 6_455 7_455
Cu1 Cu1 I1 52.71(4) 7_455 7_455
Cu1 I1 Cu1 60.40(3) 6_455 .
Cu1 I1 Cu1 52.97(3) 6_455 7_455
Cu1 I1 Cu1 63.56(3) . 7_455
C1 N1 C1 116.7(5) 4 .
C11 N11 C12 107.6(4) . .
C11 N11 Cu1 132.0(3) . .
C12 N11 Cu1 120.0(3) . .
C11 O1 C13 105.8(4) . .
N1 C1 C2 123.6(4) . .
N1 C1 C11 116.5(4) . .
C2 C1 C11 119.9(4) . .
C3 C2 C1 118.8(4) . .
C3 C2 H1 120.6 . .
C1 C2 H1 120.6 . .
C2 C3 C2 118.4(5) . 4
C2 C3 H2 120.8 . .
C2 C3 H2 120.8 4 .
N11 C11 O1 118.2(4) . .
N11 C11 C1 127.3(4) . .
O1 C11 C1 114.5(4) . .
N11 C12 C13 103.9(4) . .
N11 C12 H3 111.0 . .
C13 C12 H3 111.0 . .
N11 C12 H4 111.0 . .
C13 C12 H4 111.0 . .
H3 C12 H4 109.0 . .
O1 C13 C12 104.2(4) . .
O1 C13 H5 110.9 . .
C12 C13 H5 110.9 . .
O1 C13 H6 110.9 . .
C12 C13 H6 110.9 . .
H5 C13 H6 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N11 1.994(4) .
Cu1 Cu1 2.5327(19) 4
Cu1 I1 2.6493(12) 6_455
Cu1 I1 2.6519(9) .
Cu1 Cu1 2.6667(13) 6_455
Cu1 Cu1 2.985(2) 7_455
Cu1 I1 2.989(2) 7_455
I1 Cu1 2.6493(12) 6_455
I1 Cu1 2.989(2) 7_455
N1 C1 1.337(5) 4
N1 C1 1.337(5) .
N11 C11 1.260(6) .
N11 C12 1.476(6) .
O1 C11 1.346(5) .
O1 C13 1.463(6) .
C1 C2 1.393(5) .
C1 C11 1.482(6) .
C2 C3 1.381(5) .
C2 H1 0.9300 .
C3 C2 1.381(5) 4
C3 H2 0.9300 .
C12 C13 1.519(7) .
C12 H3 0.9700 .
C12 H4 0.9700 .
C13 H5 0.9700 .
C13 H6 0.9700 .
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N11 Cu1 I1 Cu1 -165.32(13) . . . 6_455
Cu1 Cu1 I1 Cu1 41.15(6) 4 . . 6_455
I1 Cu1 I1 Cu1 -35.96(4) 6_455 . . 6_455
Cu1 Cu1 I1 Cu1 60.59(3) 7_455 . . 6_455
I1 Cu1 I1 Cu1 99.03(3) 7_455 . . 6_455
N11 Cu1 I1 Cu1 134.09(14) . . . 7_455
Cu1 Cu1 I1 Cu1 -19.44(6) 4 . . 7_455
I1 Cu1 I1 Cu1 -96.55(4) 6_455 . . 7_455
Cu1 Cu1 I1 Cu1 -60.59(3) 6_455 . . 7_455
I1 Cu1 I1 Cu1 38.44(3) 7_455 . . 7_455
Cu1 Cu1 N11 C11 -21.4(6) 4 . . .
I1 Cu1 N11 C11 63.9(5) 6_455 . . .
I1 Cu1 N11 C11 -171.9(5) . . . .
Cu1 Cu1 N11 C11 140.8(4) 6_455 . . .
Cu1 Cu1 N11 C11 -100.2(5) 7_455 . . .
I1 Cu1 N11 C11 -69.7(5) 7_455 . . .
Cu1 Cu1 N11 C12 150.7(4) 4 . . .
I1 Cu1 N11 C12 -124.0(4) 6_455 . . .
I1 Cu1 N11 C12 0.2(4) . . . .
Cu1 Cu1 N11 C12 -47.1(7) 6_455 . . .
Cu1 Cu1 N11 C12 71.8(5) 7_455 . . .
I1 Cu1 N11 C12 102.4(4) 7_455 . . .
C1 N1 C1 C2 0.4(3) 4 . . .
C1 N1 C1 C11 -178.4(4) 4 . . .
N1 C1 C2 C3 -0.9(6) . . . .
C11 C1 C2 C3 177.9(4) . . . .
C1 C2 C3 C2 0.4(3) . . . 4
C12 N11 C11 O1 0.8(7) . . . .
Cu1 N11 C11 O1 173.6(3) . . . .
C12 N11 C11 C1 179.1(5) . . . .
Cu1 N11 C11 C1 -8.1(8) . . . .
C13 O1 C11 N11 3.4(6) . . . .
C13 O1 C11 C1 -175.1(4) . . . .
N1 C1 C11 N11 11.0(7) . . . .
C2 C1 C11 N11 -167.9(5) . . . .
N1 C1 C11 O1 -170.7(4) . . . .
C2 C1 C11 O1 10.5(6) . . . .
C11 N11 C12 C13 -4.4(6) . . . .
Cu1 N11 C12 C13 -178.3(3) . . . .
C11 O1 C13 C12 -5.7(6) . . . .
N11 C12 C13 O1 6.1(6) . . . .
