#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:17:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241944.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241944
loop_
_publ_author_name
'Dickie, Diane A.'
'Kemp, Richard A.'
_publ_section_title
;
 Crystal structure of catena-poly[diammonium
 [di-μ-oxalato-cuprate(II)]]
;
_journal_coeditor_code           PJ2038
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1780
_journal_page_last               1782
_journal_paper_doi               10.1107/S2056989016017631
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         '2(H4 N1 +), C4 Cu O8 2-'
_chemical_formula_sum            'C4 H8 Cu N2 O8'
_chemical_formula_weight         275.66
_chemical_name_common            '(N H4)2 [Cu (C2 O4)2]'
_chemical_name_systematic
;
catena-Poly[diammonium [di-μ-oxalato-cuprate(II)]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.992(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8564(2)
_cell_length_b                   13.5188(5)
_cell_length_c                   6.7205(3)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      33.1333
_cell_measurement_theta_min      3.0137
_cell_volume                     437.94(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
BIS (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8277
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.526
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.278
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0179
_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)+(0.0263P)²+0.1971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                1537
_reflns_number_total             1672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pj2038sup1.cif
_cod_data_source_block           I
_cod_database_code               2241944
_cod_database_fobs_code          2241944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cu Cu1 0 0.5 0 0.00661(5) Uani d 1
O O1 0.32614(14) 0.44779(5) 0.15885(10) 0.00795(12) Uani d 1
O O2 0.15437(14) 0.62834(5) 0.07337(11) 0.00968(13) Uani d 1
O O3 0.72392(16) 0.50253(5) 0.32622(12) 0.01101(14) Uani d 1
O O4 0.52948(15) 0.69388(5) 0.25066(12) 0.01245(14) Uani d 1
C C1 0.4930(2) 0.51573(7) 0.23064(14) 0.00716(15) Uani d 1
C C2 0.39072(19) 0.62308(7) 0.18343(14) 0.00800(15) Uani d 1
N N1 0.95132(18) 0.67395(6) 0.57854(13) 0.00966(14) Uani d 1
H H1 0.840(3) 0.6723(13) 0.662(3) 0.020(4) Uiso d 1
H H2 1.027(3) 0.7319(13) 0.582(3) 0.019(4) Uiso d 1
H H3 1.072(4) 0.6285(14) 0.607(3) 0.023(4) Uiso d 1
H H4 0.849(4) 0.6643(14) 0.468(3) 0.029(5) Uiso d 1
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'
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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Cu1 O2 3_565 . 180.00(4)
O2 Cu1 O1 3_565 3_565 85.44(3)
O2 Cu1 O1 . 3_565 94.56(3)
O2 Cu1 O1 3_565 . 94.57(3)
O2 Cu1 O1 . . 85.43(3)
O1 Cu1 O1 3_565 . 180.0
C1 O1 Cu1 . . 112.64(6)
C2 O2 Cu1 . . 112.83(6)
O3 C1 O1 . . 125.83(9)
O3 C1 C2 . . 119.23(8)
O1 C1 C2 . . 114.91(8)
O4 C2 O2 . . 125.44(9)
O4 C2 C1 . . 120.44(8)
O2 C2 C1 . . 114.12(8)
H1 N1 H2 . . 108.8(16)
H1 N1 H3 . . 108.4(16)
H2 N1 H3 . . 111.5(16)
H1 N1 H4 . . 103.3(16)
H2 N1 H4 . . 111.1(16)
H3 N1 H4 . . 113.3(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 O2 3_565 1.9301(7)
Cu1 O2 . 1.9301(7)
Cu1 O1 3_565 1.9326(7)
Cu1 O1 . 1.9326(7)
O1 C1 . 1.2798(11)
O2 C2 . 1.2895(12)
O3 C1 . 1.2355(12)
O4 C2 . 1.2249(12)
C1 C2 . 1.5541(13)
N1 H1 . 0.824(17)
N1 H2 . 0.865(18)
N1 H3 . 0.854(19)
N1 H4 . 0.85(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 3_666 0.824(17) 2.230(17) 2.8667(11) 134.2(16) yes
N1 H1 O4 4_576 0.824(17) 2.475(17) 3.0503(12) 127.8(15) yes
N1 H2 O2 4_676 0.865(18) 1.991(18) 2.8507(11) 172.5(16) yes
N1 H3 O3 3_766 0.854(19) 2.053(19) 2.8884(11) 165.7(17) yes
N1 H4 O3 . 0.85(2) 2.43(2) 3.0015(11) 124.7(16) yes
N1 H4 O4 . 0.85(2) 2.04(2) 2.8330(12) 155.1(18) yes
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
Cu1 O1 C1 O3 -175.08(8)
Cu1 O1 C1 C2 2.83(9)
Cu1 O2 C2 O4 -179.39(8)
Cu1 O2 C2 C1 -0.18(10)
O3 C1 C2 O4 -4.51(14)
O1 C1 C2 O4 177.43(9)
O3 C1 C2 O2 176.24(9)
O1 C1 C2 O2 -1.82(12)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139088221
