#------------------------------------------------------------------------------
#$Date: 2025-08-22 16:55:42 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301864 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211478.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_7211478
loop_
_publ_author_name
'Simões, Tatiana R. G.'
'do Pim, Walace D.'
'Silva, Ingrid F.'
'Oliveira, Willian X. C.'
'Pinheiro, Carlos B.'
'Pereira, Cynthia L. M.'
'Lloret, Francesc'
'Julve, Miguel'
'Stumpf, Humberto O.'
_publ_section_title
;
 Solvent-driven dimensionality control in molecular systems containing
 CuII, 2,2′-bipyridine and an oxamato-based ligand
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10165
_journal_paper_doi               10.1039/c3ce41783b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C40 H28 Cu2 N8 O12, 2(H2 O)'
_chemical_formula_sum            'C40 H32 Cu2 N8 O14'
_chemical_formula_weight         975.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-04 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.030(2)
_cell_length_b                   13.570(3)
_cell_length_c                   13.623(3)
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.0022
_cell_measurement_theta_min      3.2540
_cell_volume                     1871.3(8)
_computing_cell_refinement
;
'Sun Mar 04 10:16:47 2012'
;
_computing_data_collection
;
'Sun Mar 04 10:16:47 2012'
;
_computing_data_reduction
;
'Sun Mar 04 10:16:47 2012'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33041
_diffrn_reflns_theta_full        66.11
_diffrn_reflns_theta_max         66.11
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
'Sun Mar 04 10:16:47 2012'
;
_exptl_crystal_colour            'Greenish Blue'
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platlet
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.1274
_exptl_crystal_size_mid          0.1029
_exptl_crystal_size_min          0.0314
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+2.4083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2569
_reflns_number_total             3253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41783b.txt
_cod_data_source_block           '[Cu(bipy)(mpba)]2'
_cod_original_cell_volume        1871.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7211478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.31365(4) 0.49408(3) 0.90473(3) 0.02028(14) Uani 1 1 d .
O1 O 0.38671(19) 0.38225(14) 0.85602(16) 0.0228(5) Uani 1 1 d .
O2 O 0.3564(2) 0.21934(14) 0.83399(17) 0.0275(5) Uani 1 1 d .
O6 O 0.0563(2) 0.49806(16) 1.38022(17) 0.0345(5) Uani 1 1 d .
O3 O 0.2442(2) 0.39006(14) 0.97077(16) 0.0226(5) Uani 1 1 d .
O5 O -0.14297(19) 0.50620(14) 1.24755(16) 0.0251(5) Uani 1 1 d .
O7 O 0.2300(2) 0.52626(16) 1.58813(18) 0.0291(5) Uani 1 1 d D
N3 N 0.2210(2) 0.22209(17) 0.96586(18) 0.0198(5) Uani 1 1 d .
H3 H 0.2379 0.1699 0.9378 0.024 Uiso 1 1 calc R
N4 N 0.0055(2) 0.33201(17) 1.20389(19) 0.0221(5) Uani 1 1 d .
H4 H -0.0449 0.3109 1.2340 0.027 Uiso 1 1 calc R
N1 N 0.2799(2) 0.60464(17) 0.98504(19) 0.0202(5) Uani 1 1 d .
O4 O 0.0954(3) 0.47459(18) 1.1742(3) 0.0592(9) Uani 1 1 d .
N2 N 0.4116(2) 0.59759(17) 0.86379(19) 0.0221(5) Uani 1 1 d .
C18 C 0.1148(3) 0.2831(2) 1.0849(2) 0.0211(6) Uani 1 1 d .
H18 H 0.1337 0.3482 1.0750 0.025 Uiso 1 1 calc R
C11 C 0.3419(3) 0.2989(2) 0.8690(2) 0.0208(6) Uani 1 1 d .
C17 C 0.0486(3) 0.2601(2) 1.1505(2) 0.0199(6) Uani 1 1 d .
C6 C 0.3982(3) 0.6890(2) 0.8976(2) 0.0217(6) Uani 1 1 d .
C5 C 0.3253(3) 0.6928(2) 0.9681(2) 0.0219(6) Uani 1 1 d .
C12 C 0.2615(3) 0.3059(2) 0.9403(2) 0.0185(6) Uani 1 1 d .
C2 C 0.1934(3) 0.6811(2) 1.1002(3) 0.0293(7) Uani 1 1 d .
H2 H 0.1495 0.6753 1.1458 0.035 Uiso 1 1 calc R
C16 C 0.0200(3) 0.1631(2) 1.1653(3) 0.0292(7) Uani 1 1 d .
H16 H -0.0249 0.1482 1.2085 0.035 Uiso 1 1 calc R
C13 C 0.1522(3) 0.2068(2) 1.0346(2) 0.0208(6) Uani 1 1 d .
C19 C 0.0323(3) 0.4297(2) 1.2145(2) 0.0269(7) Uani 1 1 d .
C4 C 0.3043(3) 0.7777(2) 1.0149(3) 0.0279(7) Uani 1 1 d .
H4A H 0.3344 0.8382 1.0016 0.033 Uiso 1 1 calc R
C7 C 0.4516(3) 0.7706(2) 0.8678(2) 0.0261(7) Uani 1 1 d .
H7 H 0.4408 0.8334 0.8905 0.031 Uiso 1 1 calc R
C9 C 0.5352(3) 0.6637(2) 0.7706(3) 0.0310(7) Uani 1 1 d .
H9 H 0.5820 0.6537 0.7277 0.037 Uiso 1 1 calc R
C8 C 0.5208(3) 0.7569(2) 0.8040(3) 0.0303(7) Uani 1 1 d .
H8 H 0.5577 0.8106 0.7835 0.036 Uiso 1 1 calc R
C20 C -0.0221(3) 0.4823(2) 1.2881(2) 0.0240(7) Uani 1 1 d .
C10 C 0.4790(3) 0.5850(2) 0.8019(2) 0.0270(7) Uani 1 1 d .
H10 H 0.4884 0.5218 0.7793 0.032 Uiso 1 1 calc R
C14 C 0.1261(4) 0.1092(2) 1.0497(3) 0.0341(8) Uani 1 1 d .
H14 H 0.1528 0.0585 1.0169 0.041 Uiso 1 1 calc R
C1 C 0.2159(3) 0.5995(2) 1.0492(2) 0.0270(7) Uani 1 1 d .
H1 H 0.1849 0.5385 1.0603 0.032 Uiso 1 1 calc R
C3 C 0.2378(3) 0.7716(2) 1.0819(3) 0.0302(7) Uani 1 1 d .
H3A H 0.2231 0.8280 1.1144 0.036 Uiso 1 1 calc R
C15 C 0.0593(4) 0.0891(2) 1.1149(3) 0.0395(9) Uani 1 1 d .
H15 H 0.0404 0.0240 1.1248 0.047 Uiso 1 1 calc R
H7B H 0.205(4) 0.513(3) 1.640(2) 0.059 Uiso 1 1 d D
H7A H 0.160(3) 0.518(3) 1.529(2) 0.059 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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_3
O1 Cu1 N1 166.15(9) .
O1 Cu1 N2 96.34(9) .
N1 Cu1 N2 82.04(10) .
O1 Cu1 O3 83.51(8) .
N1 Cu1 O3 95.59(9) .
N2 Cu1 O3 169.55(9) .
O1 Cu1 O5 89.56(8) 3_567
N1 Cu1 O5 104.28(9) 3_567
N2 Cu1 O5 95.43(9) 3_567
O3 Cu1 O5 95.01(8) 3_567
C11 O1 Cu1 114.03(17) .
C12 O3 Cu1 111.12(17) .
C20 O5 Cu1 140.98(19) 3_567
H7B O7 H7A 106(3) .
C12 N3 C13 128.3(2) .
C12 N3 H3 115.8 .
C13 N3 H3 115.8 .
C19 N4 C17 129.0(3) .
C19 N4 H4 115.5 .
C17 N4 H4 115.5 .
C1 N1 C5 119.3(2) .
C1 N1 Cu1 126.3(2) .
C5 N1 Cu1 114.39(19) .
C10 N2 C6 119.7(3) .
C10 N2 Cu1 126.0(2) .
C6 N2 Cu1 114.13(19) .
C13 C18 C17 118.9(3) .
C13 C18 H18 120.6 .
C17 C18 H18 120.6 .
O2 C11 O1 127.9(3) .
O2 C11 C12 119.7(2) .
O1 C11 C12 112.4(2) .
C16 C17 C18 120.8(3) .
C16 C17 N4 116.1(3) .
C18 C17 N4 123.1(3) .
N2 C6 C7 121.1(3) .
N2 C6 C5 114.6(2) .
C7 C6 C5 124.3(3) .
N1 C5 C4 121.2(3) .
N1 C5 C6 114.4(2) .
C4 C5 C6 124.4(3) .
O3 C12 N3 125.8(2) .
O3 C12 C11 117.5(2) .
N3 C12 C11 116.7(2) .
C3 C2 C1 118.4(3) .
C3 C2 H2 120.8 .
C1 C2 H2 120.8 .
C15 C16 C17 119.0(3) .
C15 C16 H16 120.5 .
C17 C16 H16 120.5 .
C14 C13 C18 121.1(3) .
C14 C13 N3 115.4(3) .
C18 C13 N3 123.4(3) .
O4 C19 N4 125.9(3) .
O4 C19 C20 120.5(3) .
N4 C19 C20 113.6(2) .
C5 C4 C3 119.1(3) .
C5 C4 H4A 120.5 .
C3 C4 H4A 120.5 .
C8 C7 C6 118.8(3) .
C8 C7 H7 120.6 .
C6 C7 H7 120.6 .
C8 C9 C10 118.9(3) .
C8 C9 H9 120.5 .
C10 C9 H9 120.5 .
C9 C8 C7 119.9(3) .
C9 C8 H8 120.1 .
C7 C8 H8 120.1 .
O6 C20 O5 126.4(3) .
O6 C20 C19 116.8(3) .
O5 C20 C19 116.9(3) .
N2 C10 C9 121.6(3) .
N2 C10 H10 119.2 .
C9 C10 H10 119.2 .
C13 C14 C15 118.5(3) .
C13 C14 H14 120.7 .
C15 C14 H14 120.7 .
N1 C1 C2 122.6(3) .
N1 C1 H1 118.7 .
C2 C1 H1 118.7 .
C2 C3 C4 119.5(3) .
C2 C3 H3A 120.3 .
C4 C3 H3A 120.3 .
C16 C15 C14 121.7(3) .
C16 C15 H15 119.1 .
C14 C15 H15 119.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9538(19) .
Cu1 N1 1.977(2) .
Cu1 N2 1.982(2) .
Cu1 O3 1.9840(19) .
Cu1 O5 2.178(2) 3_567
O1 C11 1.275(3) .
O2 C11 1.216(3) .
O6 C20 1.228(4) .
O3 C12 1.256(3) .
O5 C20 1.266(4) .
O5 Cu1 2.178(2) 3_567
O7 H7B 0.867(18) .
O7 H7A 0.876(19) .
N3 C12 1.318(4) .
N3 C13 1.435(4) .
N3 H3 0.8600 .
N4 C19 1.353(4) .
N4 C17 1.408(4) .
N4 H4 0.8600 .
N1 C1 1.326(4) .
N1 C5 1.353(4) .
O4 C19 1.209(4) .
N2 C10 1.339(4) .
N2 C6 1.351(4) .
C18 C13 1.391(4) .
C18 C17 1.395(4) .
C18 H18 0.9300 .
C11 C12 1.556(4) .
C17 C16 1.387(4) .
C6 C7 1.389(4) .
C6 C5 1.478(4) .
C5 C4 1.381(4) .
C2 C3 1.381(5) .
C2 C1 1.382(4) .
C2 H2 0.9300 .
C16 C15 1.380(4) .
C16 H16 0.9300 .
C13 C14 1.388(4) .
C19 C20 1.533(4) .
C4 C3 1.381(4) .
C4 H4A 0.9300 .
C7 C8 1.380(4) .
C7 H7 0.9300 .
C9 C8 1.374(5) .
C9 C10 1.385(4) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C10 H10 0.9300 .
C14 C15 1.388(4) .
C14 H14 0.9300 .
C1 H1 0.9300 .
C3 H3A 0.9300 .
C15 H15 0.9300 .
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
O7 H7A O6 0.876(19) 1.91(2) 2.744(3) 159(4) .
O7 H7B O5 0.867(18) 1.934(19) 2.799(3) 176(4) 3_568
N3 H3 O7 0.86 2.04 2.865(3) 161.5 2_547
C14 H14 O7 0.93 2.32 3.111(4) 142.8 2_547
N4 H4 O2 0.86 2.09 2.940(3) 167.5 4_566
C16 H16 O1 0.93 2.59 3.511(4) 170.0 4_566
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197353
