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#$Date: 2021-04-05 17:35:19 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242175.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_7242175
loop_
_publ_author_name
'da Cunha, Tamyris T.'
'da Silveira, Cleverton O. C.'
'Barbosa, Vitor M. M.'
'Oliveira, Willian X. C.'
'da Silva Júnior, Eufrânio N.'
'Ferreira, Fabio F.'
'Pedroso, Emerson F.'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Ferromagnetic coupling in a dicopper(ii) oxamate complex bridged by
 carboxylate groups
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1885
_journal_page_last               1897
_journal_paper_doi               10.1039/D0CE01742F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C16 H16 N2 O10 Zn'
_chemical_formula_weight         461.68
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-11-09 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.847(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3838(6)
_cell_length_b                   7.2105(3)
_cell_length_c                   20.8942(9)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2020
_cell_measurement_theta_min      3.2730
_cell_volume                     1794.81(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      150(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  0.0292
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6623
_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         26.368
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+1.5858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1711
_reflns_number_total             1822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01742f2.cif
_cod_data_source_block           Zn(H2O)2L2
_cod_depositor_comments
'Adding full bibliography for 7242174--7242176.cif.'
_cod_original_cell_volume        1794.81(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242175
_shelx_shelxl_version_number     2017/1
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.27543(4) 0.250000 0.01406(11) Uani 1 2 d DS T P . .
O3 O -0.04834(11) 0.23530(17) 0.14374(6) 0.0183(3) Uani 1 1 d . . . . .
O1 O -0.12652(10) 0.07509(18) 0.23734(6) 0.0178(3) Uani 1 1 d . . . . .
O5 O 0.11233(11) 0.46956(19) 0.23872(7) 0.0198(3) Uani 1 1 d D . . . .
O2 O -0.24806(11) -0.09044(19) 0.15915(6) 0.0245(3) Uani 1 1 d . . . . .
O4 O -0.06342(12) 0.19211(18) -0.17323(6) 0.0245(3) Uani 1 1 d . . . . .
H4A H -0.100844 0.122136 -0.203332 0.037 Uiso 1 1 calc R U . . .
N1 N -0.16955(12) 0.0594(2) 0.06450(7) 0.0169(3) Uani 1 1 d . . . . .
H1 H -0.225394 -0.019265 0.060310 0.020 Uiso 1 1 calc R U . . .
C1 C -0.17246(15) 0.0237(2) 0.17791(9) 0.0160(4) Uani 1 1 d . . . . .
C3 C -0.14266(15) 0.1029(2) 0.00450(8) 0.0154(4) Uani 1 1 d . . . . .
C7 C -0.17433(16) 0.0327(3) -0.11190(9) 0.0205(4) Uani 1 1 d . . . . .
H7 H -0.212658 -0.035701 -0.150235 0.025 Uiso 1 1 calc R U . . .
C2 C -0.12351(14) 0.1190(2) 0.12610(8) 0.0142(4) Uani 1 1 d . . . . .
C6 C -0.09374(16) 0.1617(3) -0.11562(9) 0.0181(4) Uani 1 1 d . . . . .
C5 C -0.03941(17) 0.2641(3) -0.05984(10) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.014485 0.354936 -0.062993 0.025 Uiso 1 1 calc R U . . .
C8 C -0.19872(16) 0.0040(3) -0.05189(9) 0.0199(4) Uani 1 1 d . . . . .
H8 H -0.254316 -0.084178 -0.049187 0.024 Uiso 1 1 calc R U . . .
C4 C -0.06336(16) 0.2347(3) 0.00050(9) 0.0188(4) Uani 1 1 d . . . . .
H4 H -0.025742 0.304300 0.038689 0.023 Uiso 1 1 calc R U . . .
H5A H 0.0897(18) 0.573(3) 0.2221(11) 0.028 Uiso 1 1 d D U . . .
H5B H 0.1551(18) 0.420(3) 0.2182(11) 0.028 Uiso 1 1 d D 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'
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O5 Zn1 O5 92.92(8) . 2 ?
O5 Zn1 O1 88.71(6) . 2 ?
O5 Zn1 O1 166.61(5) 2 2 ?
O5 Zn1 O1 166.61(5) . . ?
O5 Zn1 O1 88.71(6) 2 . ?
O1 Zn1 O1 92.77(7) 2 . ?
O5 Zn1 O3 88.82(5) . . ?
O5 Zn1 O3 101.86(5) 2 . ?
O1 Zn1 O3 91.45(5) 2 . ?
O1 Zn1 O3 77.85(5) . . ?
O5 Zn1 O3 101.86(5) . 2 ?
O5 Zn1 O3 88.82(5) 2 2 ?
O1 Zn1 O3 77.85(5) 2 2 ?
O1 Zn1 O3 91.45(5) . 2 ?
O3 Zn1 O3 164.57(7) . 2 ?
C2 O3 Zn1 111.97(11) . . ?
C1 O1 Zn1 116.37(11) . . ?
C2 N1 C3 130.01(16) . . ?
O2 C1 O1 127.30(17) . . ?
O2 C1 C2 119.13(16) . . ?
O1 C1 C2 113.57(15) . . ?
C4 C3 C8 119.94(17) . . ?
C4 C3 N1 123.14(16) . . ?
C8 C3 N1 116.91(16) . . ?
C8 C7 C6 119.45(17) . . ?
O3 C2 N1 126.81(16) . . ?
O3 C2 C1 120.24(15) . . ?
N1 C2 C1 112.94(15) . . ?
O4 C6 C7 122.11(16) . . ?
O4 C6 C5 117.71(17) . . ?
C7 C6 C5 120.17(17) . . ?
C4 C5 C6 120.42(18) . . ?
C7 C8 C3 120.62(17) . . ?
C3 C4 C5 119.37(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 2.0320(13) . ?
Zn1 O5 2.0320(13) 2 ?
Zn1 O1 2.0940(12) 2 ?
Zn1 O1 2.0941(12) . ?
Zn1 O3 2.1553(13) . ?
Zn1 O3 2.1554(13) 2 ?
O3 C2 1.232(2) . ?
O1 C1 1.271(2) . ?
O2 C1 1.228(2) . ?
O4 C6 1.373(2) . ?
N1 C2 1.329(2) . ?
N1 C3 1.417(2) . ?
C1 C2 1.539(2) . ?
C3 C4 1.386(3) . ?
C3 C8 1.390(2) . ?
C7 C8 1.383(3) . ?
C7 C6 1.382(3) . ?
C6 C5 1.389(3) . ?
C5 C4 1.388(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5B O2 0.84(2) 1.94(2) 2.7405(19) 157(2) 3 yes
O5 H5A O4 0.84(2) 1.96(2) 2.7817(19) 167(2) 5_565 yes
O4 H4A O1 0.84 1.86 2.6489(18) 156.8 6 yes
