#------------------------------------------------------------------------------
#$Date: 2016-02-04 17:11:49 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175851 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038275.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_7038275
loop_
_publ_author_name
'de Campos, Nathália R'
'Ribeiro, Marcos A.'
'Oliveira, Willian X. C.'
'Reis, Daniella O.'
'Stumpf, Humberto O.'
'Doriguetto, Antônio C'
'Machado, Flávia C'
'Pinheiro, Carlos B.'
'Lloret, Francesc'
'Julve, Miguel'
'Cano, Joan'
'Marinho, Maria V.'
_publ_section_title
;
 Magneto-structural versatility of copper(ii)-3-phenylpropionate
 coordination polymers with N-donor coligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              172
_journal_page_last               189
_journal_paper_doi               10.1039/c5dt03401a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C20 H20 Cu N O4'
_chemical_formula_weight         401.91
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.810(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8636(3)
_cell_length_b                   7.9173(2)
_cell_length_c                   25.9511(6)
_cell_measurement_reflns_used    15094
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.9938
_cell_measurement_theta_min      2.8094
_cell_volume                     3662.19(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.815
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Mon Feb 27 22:35:23 2012'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.4220
_exptl_crystal_size_mid          0.2985
_exptl_crystal_size_min          0.2277
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+5.7084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3541
_reflns_number_total             3739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03401a2.cif
_cod_data_source_block           shelx
_cod_database_code               7038275
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.31776(2) 0.69619(2) 0.99393(2) 0.01183(6) Uani 1 1 d . .
O1 O 0.26662(6) 0.49681(14) 0.96372(5) 0.0225(2) Uani 1 1 d . .
O3 O 0.35018(6) 0.91431(14) 1.02383(4) 0.0188(2) Uani 1 1 d . .
O2 O 0.30815(6) 0.80333(15) 0.92574(4) 0.0210(2) Uani 1 1 d . .
O4 O 0.30870(6) 0.60674(14) 1.06417(4) 0.0196(2) Uani 1 1 d . .
C2 C 0.45192(8) 0.47005(19) 0.95958(6) 0.0150(3) Uani 1 1 d . .
H2 H 0.4188 0.4454 0.9304 0.018 Uiso 1 1 calc R U
N1 N 0.43094(6) 0.58230(16) 0.99425(5) 0.0137(2) Uani 1 1 d . .
C4 C 0.16698(9) 0.3166(2) 0.93690(7) 0.0236(4) Uani 1 1 d . .
H4A H 0.1869 0.2219 0.9586 0.028 Uiso 1 1 calc R U
H4B H 0.1875 0.3045 0.9026 0.028 Uiso 1 1 calc R U
C5 C 0.08187(10) 0.2995(2) 0.93019(7) 0.0282(4) Uani 1 1 d . .
H5A H 0.0699 0.1848 0.9169 0.034 Uiso 1 1 calc R U
H5B H 0.0616 0.3083 0.9647 0.034 Uiso 1 1 calc R U
C3 C 0.19600(8) 0.48015(19) 0.96080(6) 0.0155(3) Uani 1 1 d . .
C12 C 0.24835(8) 0.87635(18) 0.91016(6) 0.0147(3) Uani 1 1 d . .
C1 C 0.47922(8) 0.61166(19) 1.03501(6) 0.0153(3) Uani 1 1 d . .
H1 H 0.4661 0.6898 1.0607 0.018 Uiso 1 1 calc R U
C13 C 0.24288(8) 0.9490(2) 0.85589(6) 0.0169(3) Uani 1 1 d . .
H13A H 0.2907 0.9298 0.8396 0.020 Uiso 1 1 calc R U
H13B H 0.2343 1.0724 0.8576 0.020 Uiso 1 1 calc R U
C15 C 0.16335(9) 0.9516(2) 0.77139(6) 0.0199(3) Uani 1 1 d . .
C14 C 0.17840(9) 0.8661(2) 0.82305(6) 0.0248(4) Uani 1 1 d . .
H14A H 0.1908 0.7460 0.8174 0.030 Uiso 1 1 calc R U
H14B H 0.1323 0.8700 0.8422 0.030 Uiso 1 1 calc R U
C6 C 0.04114(9) 0.4256(2) 0.89494(7) 0.0258(4) Uani 1 1 d . .
C20 C 0.10973(10) 1.0782(2) 0.76558(7) 0.0280(4) Uani 1 1 d . .
H20 H 0.0824 1.1097 0.7942 0.034 Uiso 1 1 calc R U
C7 C 0.06934(10) 0.4782(3) 0.84917(8) 0.0347(4) Uani 1 1 d . .
H7 H 0.1160 0.4346 0.8396 0.042 Uiso 1 1 calc R U
C11 C -0.02789(10) 0.4893(2) 0.90755(8) 0.0336(4) Uani 1 1 d . .
H11 H -0.0488 0.4541 0.9385 0.040 Uiso 1 1 calc R U
C19 C 0.09534(11) 1.1595(3) 0.71851(8) 0.0335(4) Uani 1 1 d . .
H19 H 0.0585 1.2462 0.7153 0.040 Uiso 1 1 calc R U
C17 C 0.18808(11) 0.9899(3) 0.68181(7) 0.0358(5) Uani 1 1 d . .
H17 H 0.2153 0.9592 0.6530 0.043 Uiso 1 1 calc R U
C16 C 0.20285(10) 0.9083(2) 0.72895(7) 0.0285(4) Uani 1 1 d . .
H16 H 0.2401 0.8226 0.7321 0.034 Uiso 1 1 calc R U
C18 C 0.13425(11) 1.1148(3) 0.67667(7) 0.0339(5) Uani 1 1 d . .
H18 H 0.1242 1.1696 0.6444 0.041 Uiso 1 1 calc R U
C8 C 0.03058(13) 0.5935(3) 0.81705(9) 0.0484(6) Uani 1 1 d . .
H8 H 0.0510 0.6284 0.7859 0.058 Uiso 1 1 calc R U
C10 C -0.06652(11) 0.6046(3) 0.87498(10) 0.0461(6) Uani 1 1 d . .
H10 H -0.1137 0.6472 0.8839 0.055 Uiso 1 1 calc R U
C9 C -0.03709(13) 0.6571(3) 0.83021(10) 0.0517(7) Uani 1 1 d . .
H9 H -0.0633 0.7369 0.8084 0.062 Uiso 1 1 calc R U
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'
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
O2 Cu1 O1 88.67(5) . .
O2 Cu1 O3 88.97(5) . .
O1 Cu1 O3 169.31(4) . .
O2 Cu1 O4 169.24(4) . .
O1 Cu1 O4 90.90(5) . .
O3 Cu1 O4 89.47(5) . .
O2 Cu1 N1 101.82(5) . .
O1 Cu1 N1 94.28(5) . .
O3 Cu1 N1 96.40(4) . .
O4 Cu1 N1 88.93(4) . .
O2 Cu1 Cu1 86.63(3) . 7_567
O1 Cu1 Cu1 84.23(3) . 7_567
O3 Cu1 Cu1 85.22(3) . 7_567
O4 Cu1 Cu1 82.63(3) . 7_567
N1 Cu1 Cu1 171.40(3) . 7_567
C3 O1 Cu1 122.95(10) . .
C3 O3 Cu1 121.80(10) 7_567 .
C12 O2 Cu1 120.72(10) . .
C12 O4 Cu1 124.67(10) 7_567 .
N1 C2 C1 121.88(14) . 5_667
N1 C2 H2 119.1 . .
C1 C2 H2 119.1 5_667 .
C2 N1 C1 116.89(13) . .
C2 N1 Cu1 124.45(10) . .
C1 N1 Cu1 118.17(10) . .
C3 C4 C5 115.80(14) . .
C3 C4 H4A 108.3 . .
C5 C4 H4A 108.3 . .
C3 C4 H4B 108.3 . .
C5 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
C6 C5 C4 116.56(14) . .
C6 C5 H5A 108.2 . .
C4 C5 H5A 108.2 . .
C6 C5 H5B 108.2 . .
C4 C5 H5B 108.2 . .
H5A C5 H5B 107.3 . .
O3 C3 O1 125.73(14) 7_567 .
O3 C3 C4 119.00(13) 7_567 .
O1 C3 C4 115.27(13) . .
O2 C12 O4 125.31(14) . 7_567
O2 C12 C13 118.25(13) . .
O4 C12 C13 116.43(13) 7_567 .
N1 C1 C2 121.23(14) . 5_667
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 5_667 .
C12 C13 C14 110.65(13) . .
C12 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C20 C15 C16 118.37(16) . .
C20 C15 C14 120.09(15) . .
C16 C15 C14 121.53(16) . .
C15 C14 C13 112.59(13) . .
C15 C14 H14A 109.1 . .
C13 C14 H14A 109.1 . .
C15 C14 H14B 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C7 C6 C11 118.14(18) . .
C7 C6 C5 122.06(17) . .
C11 C6 C5 119.77(17) . .
C15 C20 C19 121.09(17) . .
C15 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C6 C7 C8 121.1(2) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C6 C11 C10 120.3(2) . .
C6 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C18 C19 C20 120.10(18) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C18 C17 C16 120.48(18) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C15 C16 C17 120.33(17) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C19 C18 C17 119.62(17) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C9 C8 C7 120.2(2) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C9 C10 C11 120.6(2) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C9 C8 119.5(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9598(11) .
Cu1 O1 1.9612(11) .
Cu1 O3 1.9646(11) .
Cu1 O4 1.9721(11) .
Cu1 N1 2.2132(12) .
Cu1 Cu1 2.6053(3) 7_567
O1 C3 1.2656(19) .
O3 C3 1.2575(19) 7_567
O2 C12 1.2575(18) .
O4 C12 1.2612(18) 7_567
C2 N1 1.3358(19) .
C2 C1 1.389(2) 5_667
C2 H2 0.9500 .
N1 C1 1.3400(19) .
C4 C3 1.512(2) .
C4 C5 1.525(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.509(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C3 O3 1.2575(19) 7_567
C12 O4 1.2612(18) 7_567
C12 C13 1.519(2) .
C1 C2 1.389(2) 5_667
C1 H1 0.9500 .
C13 C14 1.534(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C15 C20 1.387(2) .
C15 C16 1.390(2) .
C15 C14 1.510(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C6 C7 1.385(3) .
C6 C11 1.391(3) .
C20 C19 1.390(3) .
C20 H20 0.9500 .
C7 C8 1.390(3) .
C7 H7 0.9500 .
C11 C10 1.395(3) .
C11 H11 0.9500 .
C19 C18 1.374(3) .
C19 H19 0.9500 .
C17 C18 1.380(3) .
C17 C16 1.393(3) .
C17 H17 0.9500 .
C16 H16 0.9500 .
C18 H18 0.9500 .
C8 C9 1.374(4) .
C8 H8 0.9500 .
C10 C9 1.371(4) .
C10 H10 0.9500 .
C9 H9 0.9500 .
