#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/81/7218105.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_7218105
loop_
_publ_author_name
'Baruah, Jubaraj Bikash'
'Kirillov, Alexander M.'
'Nath, Jayanta K.'
_publ_section_title
;
 Unusual solvent-mediated hydrolysis of dicarboxylate monoester ligands in
 copper(II) complexes toward simultaneous crystallization of new
 dicarboxylate derivatives
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA05776G
_journal_year                    2014
_chemical_formula_moiety         'C36 H38 Cu2 N6 O12'
_chemical_formula_sum            'C36 H38 Cu2 N6 O12'
_chemical_formula_weight         873.80
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.352(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9671(8)
_cell_length_b                   13.7220(6)
_cell_length_c                   12.2072(8)
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.6790
_cell_measurement_theta_min      2.9630
_cell_volume                     1854.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8090
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Face indexing'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0510
_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)+(0.0900P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                2768
_reflns_number_total             3349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra05776g2.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1853.97(19)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7218105
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
C1 C 1.0062(3) 0.0729(2) 0.7311(3) 0.0279(8) Uani 1 1 d .
Cu1 Cu 0.94055(4) 0.11320(3) 0.34378(4) 0.0280(2) Uani 1 1 d .
N1 N 0.7790(3) 0.11611(19) 0.2145(3) 0.0308(7) Uani 1 1 d .
O1 O 1.0704(2) 0.11410(17) 0.6859(2) 0.0337(6) Uani 1 1 d .
C2 C 0.9379(3) 0.1346(3) 0.7864(3) 0.0288(8) Uani 1 1 d .
H2 H 0.552(4) 0.211(3) 0.061(4) 0.045(12) Uiso 1 1 d .
N2 N 0.6073(3) 0.1719(3) 0.0869(4) 0.0514(10) Uani 1 1 d .
O2 O 0.9977(2) -0.01950(17) 0.7413(2) 0.0334(6) Uani 1 1 d .
C3 C 0.9531(4) 0.1141(3) 0.9014(4) 0.0412(10) Uani 1 1 d .
H3 H 0.9948 0.0579 0.9364 0.049 Uiso 1 1 calc R
N3 N 0.9910(3) 0.3951(2) 0.1938(4) 0.0465(9) Uani 1 1 d .
O3 O 0.8137(2) 0.08827(18) 0.5171(2) 0.0361(6) Uani 1 1 d .
C4 C 0.9084(5) 0.1740(3) 0.9679(4) 0.0530(12) Uani 1 1 d .
H4 H 0.9210 0.1582 1.0458 0.064 Uiso 1 1 calc R
O4 O 0.8987(2) 0.20585(17) 0.4480(2) 0.0325(6) Uani 1 1 d .
C5 C 0.8461(5) 0.2560(3) 0.9170(4) 0.0500(11) Uani 1 1 d .
H5 H 0.8160 0.2961 0.9607 0.060 Uiso 1 1 calc R
H5A H 1.123(4) 0.038(2) 0.478(4) 0.048(13) Uiso 1 1 d D
O5 O 1.0947(2) 0.0917(2) 0.4802(2) 0.0340(6) Uani 1 1 d D
H5B H 1.0826 0.0938 0.5419 0.051 Uiso 1 1 calc RD
C6 C 0.8263(3) 0.2811(3) 0.7986(3) 0.0383(9) Uani 1 1 d .
O6 O 1.0072(3) 0.2443(2) 0.2718(3) 0.0550(8) Uani 1 1 d .
C7 C 0.8686(3) 0.2190(2) 0.7294(3) 0.0291(8) Uani 1 1 d .
C8 C 0.7629(4) 0.3679(3) 0.7473(4) 0.0451(11) Uani 1 1 d .
H8 H 0.7335 0.4079 0.7918 0.054 Uiso 1 1 calc R
C9 C 0.7447(4) 0.3929(3) 0.6348(4) 0.0505(12) Uani 1 1 d .
H9 H 0.7083 0.4520 0.6042 0.061 Uiso 1 1 calc R
C10 C 0.7807(4) 0.3298(3) 0.5643(4) 0.0434(10) Uani 1 1 d .
H10 H 0.7656 0.3470 0.4862 0.052 Uiso 1 1 calc R
C11 C 0.8377(3) 0.2433(2) 0.6074(3) 0.0302(8) Uani 1 1 d .
C12 C 0.8517(3) 0.1718(2) 0.5193(3) 0.0279(8) Uani 1 1 d .
C13 C 0.9607(5) 0.3213(4) 0.2498(4) 0.0543(12) Uani 1 1 d .
H13 H 0.8966 0.3323 0.2735 0.065 Uiso 1 1 calc R
C14 C 0.9271(6) 0.4866(4) 0.1753(7) 0.091(2) Uani 1 1 d .
H14A H 0.8648 0.4826 0.2066 0.136 Uiso 1 1 calc R
H14B H 0.8915 0.5004 0.0920 0.136 Uiso 1 1 calc R
H14C H 0.9826 0.5377 0.2149 0.136 Uiso 1 1 calc R
C15 C 1.0865(6) 0.3852(4) 0.1545(6) 0.0773(19) Uani 1 1 d .
H15A H 1.1530 0.4252 0.2021 0.116 Uiso 1 1 calc R
H15B H 1.0599 0.4053 0.0732 0.116 Uiso 1 1 calc R
H15C H 1.1117 0.3183 0.1613 0.116 Uiso 1 1 calc R
C16 C 0.6970(4) 0.1867(3) 0.1910(4) 0.0443(10) Uani 1 1 d .
H16 H 0.7017 0.2393 0.2406 0.053 Uiso 1 1 calc R
C17 C 0.7363(4) 0.0544(3) 0.1198(4) 0.0473(11) Uani 1 1 d .
H17 H 0.7745 -0.0025 0.1112 0.057 Uiso 1 1 calc R
C18 C 0.6304(4) 0.0881(4) 0.0404(4) 0.0571(13) Uani 1 1 d .
H18 H 0.5829 0.0596 -0.0315 0.069 Uiso 1 1 calc R
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'
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
O1 C1 O2 125.4(3) . .
O1 C1 C2 118.5(3) . .
O2 C1 C2 116.0(3) . .
O2 Cu1 N1 92.35(11) 3_756 .
O2 Cu1 O5 85.98(11) 3_756 .
N1 Cu1 O5 171.50(11) . .
O2 Cu1 O4 172.43(10) 3_756 .
N1 Cu1 O4 95.17(11) . .
O5 Cu1 O4 86.46(11) . .
O2 Cu1 O6 93.18(11) 3_756 .
N1 Cu1 O6 93.17(12) . .
O5 Cu1 O6 95.24(11) . .
O4 Cu1 O6 87.30(11) . .
C16 N1 C17 105.1(3) . .
C16 N1 Cu1 127.2(3) . .
C17 N1 Cu1 126.9(3) . .
C3 C2 C7 119.1(4) . .
C3 C2 C1 117.4(3) . .
C7 C2 C1 123.2(3) . .
C16 N2 C18 108.1(4) . .
C1 O2 Cu1 122.5(2) . 3_756
C2 C3 C4 122.9(4) . .
C13 N3 C15 120.8(4) . .
C13 N3 C14 120.4(5) . .
C15 N3 C14 118.8(4) . .
C5 C4 C3 119.0(4) . .
C12 O4 Cu1 118.7(2) . .
C4 C5 C6 121.2(4) . .
C5 C6 C7 120.1(4) . .
C5 C6 C8 120.5(4) . .
C7 C6 C8 119.4(4) . .
C13 O6 Cu1 126.4(3) . .
C6 C7 C11 118.0(3) . .
C6 C7 C2 117.7(3) . .
C11 C7 C2 124.3(3) . .
C9 C8 C6 120.8(4) . .
C8 C9 C10 120.0(4) . .
C11 C10 C9 121.6(4) . .
C10 C11 C7 119.7(3) . .
C10 C11 C12 117.6(3) . .
C7 C11 C12 122.3(3) . .
O3 C12 O4 125.1(3) . .
O3 C12 C11 118.7(3) . .
O4 C12 C11 116.1(3) . .
O6 C13 N3 126.6(5) . .
N1 C16 N2 110.8(4) . .
C18 C17 N1 110.0(4) . .
C17 C18 N2 105.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.240(4) .
C1 O2 1.281(4) .
C1 C2 1.502(5) .
Cu1 O2 1.965(3) 3_756
Cu1 N1 1.977(3) .
Cu1 O5 1.982(3) .
Cu1 O4 1.993(2) .
Cu1 O6 2.275(3) .
N1 C16 1.330(5) .
N1 C17 1.366(5) .
C2 C3 1.374(6) .
C2 C7 1.441(5) .
N2 C16 1.331(5) .
N2 C18 1.357(6) .
O2 Cu1 1.965(3) 3_756
C3 C4 1.397(6) .
N3 C13 1.345(6) .
N3 C15 1.404(7) .
N3 C14 1.443(6) .
O3 C12 1.230(4) .
C4 C5 1.362(6) .
O4 C12 1.289(4) .
C5 C6 1.415(6) .
C6 C7 1.422(5) .
C6 C8 1.423(5) .
O6 C13 1.177(6) .
C7 C11 1.431(5) .
C8 C9 1.351(6) .
C9 C10 1.399(6) .
C10 C11 1.370(5) .
C11 C12 1.511(5) .
C17 C18 1.351(6) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354200
