#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:52:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179351 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/48/4324872.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_4324872
loop_
_publ_author_name
'Dariusz Matoga'
'Janusz Szklarzewicz'
'Ryszard Gryboś'
'Katarzyna Kurpiewska'
'Wojciech Nitek'
_publ_section_title
;
 Spacer-Dependent Structural and Physicochemical Diversity in Copper(II)
 Complexes with Salicyloyl Hydrazones: A Monomer and Soluble Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3501
_journal_page_last               3510
_journal_paper_doi               10.1021/ic1024586
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C22 H26 Cu N4 O4'
_chemical_formula_weight         474.01
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.195(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1507(2)
_cell_length_b                   11.0663(4)
_cell_length_c                   15.5218(5)
_cell_measurement_reflns_used    2734
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.6623
_cell_measurement_theta_min      3.2107
_cell_volume                     1050.33(6)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4461
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.05
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+0.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                1780
_reflns_number_total             2317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1024586_si_002.cif
_cod_data_source_block           js34
_cod_database_code               4324872
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0 0 0.5 0.03179(16) Uani 1 d S . .
O01 O 0.8078(3) 0.01456(19) 0.65448(13) 0.0559(6) Uani 1 d . . .
H01 H 0.7008 -0.0292 0.6365 0.084 Uiso 1 calc R . .
C02 C 0.7374(4) 0.1290(3) 0.66635(15) 0.0476(7) Uani 1 d . . .
C03 C 0.8828(4) 0.2139(3) 0.70785(18) 0.0621(9) Uani 1 d . . .
H03 H 1.0287 0.1905 0.727 0.074 Uiso 1 calc R . .
C04 C 0.8168(5) 0.3296(3) 0.72100(19) 0.0696(10) Uani 1 d . . .
H04 H 0.9171 0.3851 0.7502 0.084 Uiso 1 calc R . .
C05 C 0.6057(5) 0.3680(3) 0.6926(2) 0.0674(9) Uani 1 d . . .
H05 H 0.561 0.4487 0.7019 0.081 Uiso 1 calc R . .
C06 C 0.4624(5) 0.2851(3) 0.65024(18) 0.0531(7) Uani 1 d . . .
H06 H 0.3181 0.3102 0.6301 0.064 Uiso 1 calc R . .
C07 C 0.5240(4) 0.1662(3) 0.63653(15) 0.0413(6) Uani 1 d . . .
C08 C 0.3645(4) 0.0801(2) 0.59153(13) 0.0339(5) Uani 1 d . . .
O02 O 0.1870(3) 0.12294(15) 0.55179(10) 0.0376(4) Uani 1 d . . .
N10 N 0.4165(3) -0.0342(2) 0.59547(12) 0.0359(5) Uani 1 d . . .
N11 N 0.2507(3) -0.10750(18) 0.55359(11) 0.0344(4) Uani 1 d . A .
C12 C 0.2972(4) -0.2211(2) 0.55628(15) 0.0413(6) Uani 1 d . . .
C13A C 0.5202(17) -0.2625(13) 0.6025(9) 0.0370(19) Uani 0.620(6) d P A 1
H13A H 0.6388 -0.2259 0.5741 0.044 Uiso 0.620(6) calc PR A 1
H13B H 0.5309 -0.3508 0.5994 0.044 Uiso 0.620(6) calc PR A 1
H13C H 0.5323 -0.2373 0.6634 0.044 Uiso 0.620(6) calc PR A 1
C14A C 0.144(2) -0.3202(12) 0.5202(9) 0.039(2) Uani 0.620(6) d P A 1
H14A H 0.0181 -0.2825 0.4852 0.047 Uiso 0.620(6) calc PR A 1
H14B H 0.222 -0.3707 0.4807 0.047 Uiso 0.620(6) calc PR A 1
C15A C 0.0638(9) -0.3967(5) 0.5830(4) 0.0664(16) Uani 0.620(6) d P A 1
H15A H 0.187 -0.4341 0.6187 0.08 Uiso 0.620(6) calc PR A 1
H15B H -0.0283 -0.4599 0.5538 0.08 Uiso 0.620(6) calc PR A 1
H15C H -0.0229 -0.3489 0.6201 0.08 Uiso 0.620(6) calc PR A 1
C13B C 0.129(4) -0.297(2) 0.514(2) 0.057(6) Uani 0.380(6) d PU A 2
H23A H -0.0064 -0.25 0.5018 0.069 Uiso 0.380(6) calc PR A 2
H23B H 0.1028 -0.3653 0.5514 0.069 Uiso 0.380(6) calc PR A 2
H23C H 0.1748 -0.327 0.4592 0.069 Uiso 0.380(6) calc PR A 2
C14B C 0.496(4) -0.279(2) 0.5870(18) 0.068(7) Uani 0.380(6) d P A 2
H24A H 0.6015 -0.2568 0.5457 0.082 Uiso 0.380(6) calc PR A 2
H24B H 0.5477 -0.2388 0.6423 0.082 Uiso 0.380(6) calc PR A 2
C15B C 0.524(3) -0.3919(12) 0.6010(14) 0.200(11) Uani 0.380(6) d P A 2
H25A H 0.6795 -0.4083 0.6171 0.24 Uiso 0.380(6) calc PR A 2
H25B H 0.4731 -0.4371 0.5483 0.24 Uiso 0.380(6) calc PR A 2
H25C H 0.4403 -0.417 0.6482 0.24 Uiso 0.380(6) calc PR 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 0 '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 0.006 '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
O02 Cu1 O09 180.00(11) 3_556 .
O02 Cu1 N11 81.36(8) 3_556 3_556
O02 Cu1 N11 98.64(8) . 3_556
O02 Cu1 N11 98.64(8) 3_556 .
O02 Cu1 N11 81.36(8) . .
N11 Cu1 N11 180.00(9) 3_556 .
O01 C02 C03 119.3(3) . .
O01 C02 C07 121.9(2) . .
C03 C02 C07 118.8(3) . .
C04 C03 C02 120.7(3) . .
C03 C04 C05 121.4(3) . .
C06 C05 C04 118.2(3) . .
C05 C06 C07 121.8(3) . .
C06 C07 C02 119.1(2) . .
C06 C07 C08 120.1(2) . .
C02 C07 C08 120.9(3) . .
O02 C08 N10 124.8(2) . .
O02 C08 C07 118.2(2) . .
N10 C08 C07 117.0(2) . .
C08 O02 Cu1 112.49(15) . .
C08 N10 N11 112.07(18) . .
C12 N11 N10 113.6(2) . .
C12 N11 Cu1 137.17(17) . .
N10 N11 Cu1 109.20(15) . .
N11 C12 C14B 129.3(10) . .
N11 C12 C13B 114.1(9) . .
C14B C12 C13B 116.3(14) . .
N11 C12 C14A 124.6(6) . .
C14B C12 C14A 105.9(11) . .
C13B C12 C14A 10.9(14) . .
N11 C12 C13A 119.1(6) . .
C14B C12 C13A 11.6(14) . .
C13B C12 C13A 126.8(10) . .
C14A C12 C13A 116.2(8) . .
C15A C14A C12 115.3(9) . .
C15B C14B C12 126.6(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 OO2 1.9027(15) 3_556
Cu1 O02 1.9027(15) .
Cu1 N11 2.0513(19) 3_556
Cu1 N11 2.0513(19) .
O01 C02 1.357(3) .
C02 C03 1.404(4) .
C02 C07 1.406(4) .
C03 C04 1.365(5) .
C04 C05 1.392(5) .
C05 C06 1.387(4) .
C06 C07 1.393(4) .
C07 C08 1.486(3) .
C08 O02 1.285(3) .
C08 N10 1.305(3) .
N10 N11 1.406(3) .
N11 C12 1.289(3) .
C12 C14B 1.42(3) .
C12 C13B 1.44(2) .
C12 C14A 1.513(11) .
C12 C13A 1.548(12) .
C14A C15A 1.420(16) .
C14B C15B 1.27(3) .
