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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102738.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_8102738
loop_
_publ_author_name
'Shouwen Jin'
'Li Quan Wang'
'Tao Shi'
'Daqi Wang'
'Wenbiao Zhang'
'Zhiwen Zhen'
'Songbai Huang'
_publ_section_title
;
 Crystal structure of tetraamminetetra(4-methoxycinnamato)dicopper(II),
 Cu2(NH3)4(C10H9O3)4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              391
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C40 H48 Cu2 N4 O12'
_chemical_formula_weight         903.90
_chemical_name_systematic
; 
tetra(ammine)-tetra
(3-(4-methoxyphenyl)acrylate)-dicopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.9280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.788(2)
_cell_length_b                   10.9938(10)
_cell_length_c                   7.7029(8)
_cell_measurement_temperature    298(2)
_cell_volume                     2003.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9775
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            darkblue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2520
_reflns_number_total             3534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3026.cff
_cod_data_source_block           090831c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.556182(14) 0.90305(3) 0.49104(4) 0.03362(14) Uani 1 1 d . . .
O1 O 0.47206(8) 0.88552(17) 0.4765(2) 0.0356(5) Uani 1 1 d . . .
O2 O 0.47355(8) 0.68361(19) 0.4551(3) 0.0470(6) Uani 1 1 d . . .
O3 O 0.12655(8) 0.62842(18) 0.5905(3) 0.0451(5) Uani 1 1 d . . .
O4 O 0.63949(8) 0.91329(18) 0.5072(3) 0.0427(5) Uani 1 1 d . . .
O5 O 0.63508(9) 0.71302(19) 0.5308(3) 0.0502(6) Uani 1 1 d . . .
O6 O 0.98620(9) 0.8835(2) 0.3517(3) 0.0524(6) Uani 1 1 d . . .
N1 N 0.55562(10) 0.9213(2) 0.2344(3) 0.0380(6) Uani 1 1 d . . .
H1A H 0.5852 0.8824 0.1989 0.057 Uiso 1 1 calc R . .
H1B H 0.5575 0.9998 0.2077 0.057 Uiso 1 1 calc R . .
H1C H 0.5239 0.8897 0.1817 0.057 Uiso 1 1 calc R . .
N2 N 0.56058(10) 0.8986(2) 0.7486(3) 0.0384(6) Uani 1 1 d . . .
H2A H 0.5316 0.8560 0.7812 0.058 Uiso 1 1 calc R . .
H2B H 0.5592 0.9741 0.7896 0.058 Uiso 1 1 calc R . .
H2C H 0.5929 0.8638 0.7910 0.058 Uiso 1 1 calc R . .
C1 C 0.44758(11) 0.7804(3) 0.4700(3) 0.0326(7) Uani 1 1 d . . .
C2 C 0.38605(12) 0.7794(3) 0.4843(4) 0.0351(7) Uani 1 1 d . . .
H2 H 0.3667 0.8530 0.4804 0.042 Uiso 1 1 calc R . .
C3 C 0.35746(12) 0.6774(3) 0.5026(4) 0.0370(7) Uani 1 1 d . . .
H3 H 0.3783 0.6057 0.5025 0.044 Uiso 1 1 calc R . .
C4 C 0.29734(12) 0.6634(3) 0.5227(4) 0.0348(7) Uani 1 1 d . . .
C5 C 0.25811(12) 0.7556(3) 0.4805(4) 0.0374(7) Uani 1 1 d . . .
H5 H 0.2700 0.8286 0.4355 0.045 Uiso 1 1 calc R . .
C6 C 0.20249(12) 0.7405(3) 0.5040(4) 0.0407(8) Uani 1 1 d . . .
H6 H 0.1770 0.8031 0.4739 0.049 Uiso 1 1 calc R . .
C7 C 0.18338(12) 0.6334(3) 0.5721(4) 0.0337(7) Uani 1 1 d . . .
C8 C 0.22116(12) 0.5396(3) 0.6139(4) 0.0401(7) Uani 1 1 d . . .
H8A H 0.2089 0.4670 0.6593 0.048 Uiso 1 1 calc R . .
C9 C 0.27746(12) 0.5551(3) 0.5871(4) 0.0405(7) Uani 1 1 d . . .
H9 H 0.3026 0.4913 0.6129 0.049 Uiso 1 1 calc R . .
C10 C 0.10541(14) 0.5216(3) 0.6633(4) 0.0533(9) Uani 1 1 d . . .
H10A H 0.1142 0.4524 0.5950 0.080 Uiso 1 1 calc R . .
H10B H 0.0652 0.5281 0.6633 0.080 Uiso 1 1 calc R . .
H10C H 0.1225 0.5119 0.7809 0.080 Uiso 1 1 calc R . .
C11 C 0.66232(12) 0.8087(3) 0.5197(4) 0.0383(7) Uani 1 1 d . . .
C12 C 0.72445(12) 0.8016(3) 0.5164(4) 0.0391(7) Uani 1 1 d . . .
H12 H 0.7431 0.7331 0.5641 0.047 Uiso 1 1 calc R . .
C13 C 0.75474(12) 0.8869(3) 0.4496(4) 0.0369(7) Uani 1 1 d . . .
H13 H 0.7354 0.9565 0.4092 0.044 Uiso 1 1 calc R . .
C14 C 0.81555(12) 0.8844(3) 0.4318(4) 0.0325(7) Uani 1 1 d . . .
C15 C 0.85171(12) 0.7984(3) 0.5154(4) 0.0369(7) Uani 1 1 d . . .
H15 H 0.8372 0.7408 0.5872 0.044 Uiso 1 1 calc R . .
C16 C 0.90840(12) 0.7965(3) 0.4945(4) 0.0390(7) Uani 1 1 d . . .
H16 H 0.9317 0.7381 0.5520 0.047 Uiso 1 1 calc R . .
C17 C 0.93107(12) 0.8814(3) 0.3876(4) 0.0372(7) Uani 1 1 d . . .
C18 C 0.89599(13) 0.9691(3) 0.3061(4) 0.0412(7) Uani 1 1 d . . .
H18 H 0.9107 1.0274 0.2359 0.049 Uiso 1 1 calc R . .
C19 C 0.83912(12) 0.9702(3) 0.3288(4) 0.0377(7) Uani 1 1 d . . .
H19 H 0.8161 1.0299 0.2735 0.045 Uiso 1 1 calc R . .
C20 C 1.02321(13) 0.7939(4) 0.4343(5) 0.0650(11) Uani 1 1 d . . .
H20A H 1.0251 0.8034 0.5587 0.097 Uiso 1 1 calc R . .
H20B H 1.0603 0.8038 0.3975 0.097 Uiso 1 1 calc R . .
H20C H 1.0092 0.7143 0.4024 0.097 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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
O4 Cu1 N2 89.39(9) . . ?
O4 Cu1 N1 87.74(9) . . ?
N2 Cu1 N1 174.89(10) . . ?
O4 Cu1 O1 177.71(8) . . ?
N2 Cu1 O1 90.16(9) . . ?
N1 Cu1 O1 92.88(9) . . ?
O4 Cu1 O1 102.96(7) . 3_676 ?
N2 Cu1 O1 84.68(8) . 3_676 ?
N1 Cu1 O1 91.85(8) . 3_676 ?
O1 Cu1 O1 79.23(8) . 3_676 ?
C1 O1 Cu1 122.14(17) . . ?
C1 O1 Cu1 136.72(17) . 3_676 ?
Cu1 O1 Cu1 100.77(8) . 3_676 ?
C7 O3 C10 117.8(2) . . ?
C11 O4 Cu1 111.78(18) . . ?
C17 O6 C20 117.3(2) . . ?
Cu1 N1 H1A 109.5 . . ?
Cu1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Cu1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Cu1 N2 H2A 109.5 . . ?
Cu1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Cu1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
O2 C1 O1 122.9(3) . . ?
O2 C1 C2 120.4(3) . . ?
O1 C1 C2 116.7(3) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 128.1(3) . . ?
C2 C3 H3 115.9 . . ?
C4 C3 H3 115.9 . . ?
C9 C4 C5 117.5(3) . . ?
C9 C4 C3 120.0(3) . . ?
C5 C4 C3 122.5(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
O3 C7 C8 124.6(3) . . ?
O3 C7 C6 115.9(2) . . ?
C8 C7 C6 119.4(3) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C4 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O4 123.3(3) . . ?
O5 C11 C12 119.0(3) . . ?
O4 C11 C12 117.7(3) . . ?
C13 C12 C11 123.7(3) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C12 C13 C14 127.4(3) . . ?
C12 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C19 C14 C15 117.4(3) . . ?
C19 C14 C13 120.1(3) . . ?
C15 C14 C13 122.5(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
O6 C17 C18 116.3(3) . . ?
O6 C17 C16 124.7(3) . . ?
C18 C17 C16 119.0(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 121.7(3) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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
Cu1 O4 1.9760(19) . ?
Cu1 N2 1.977(2) . ?
Cu1 N1 1.985(2) . ?
Cu1 O1 2.0018(18) . ?
Cu1 O1 2.4397(19) 3_676 ?
O1 C1 1.293(3) . ?
O1 Cu1 2.4397(19) 3_676 ?
O2 C1 1.242(3) . ?
O3 C7 1.375(3) . ?
O3 C10 1.416(4) . ?
O4 C11 1.271(3) . ?
O5 C11 1.243(3) . ?
O6 C17 1.368(3) . ?
O6 C20 1.426(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C1 C2 1.479(4) . ?
C2 C3 1.327(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.463(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.391(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.364(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C8 C9 1.386(4) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.483(4) . ?
C12 C13 1.319(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.467(4) . ?
C13 H13 0.9300 . ?
C14 C19 1.387(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(4) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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
N2 H2C O5 0.89 2.18 2.929(3) 141.5 4_576
N2 H2A O2 0.89 2.07 2.883(3) 151.8 4_576
N1 H1C O2 0.89 2.17 2.983(3) 152.2 4_575
N1 H1B O2 0.89 2.45 3.275(3) 153.9 2_655
N1 H1A O5 0.89 2.12 2.971(3) 159.1 4_575
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cu1 O1 C1 -11(2) . . . . ?
N2 Cu1 O1 C1 -89.5(2) . . . . ?
N1 Cu1 O1 C1 94.6(2) . . . . ?
O1 Cu1 O1 C1 -174.0(2) 3_676 . . . ?
O4 Cu1 O1 Cu1 163.1(19) . . . 3_676 ?
N2 Cu1 O1 Cu1 84.55(9) . . . 3_676 ?
N1 Cu1 O1 Cu1 -91.34(9) . . . 3_676 ?
O1 Cu1 O1 Cu1 0.0 3_676 . . 3_676 ?
N2 Cu1 O4 C11 85.6(2) . . . . ?
N1 Cu1 O4 C11 -98.7(2) . . . . ?
O1 Cu1 O4 C11 7(2) . . . . ?
O1 Cu1 O4 C11 169.95(18) 3_676 . . . ?
Cu1 O1 C1 O2 -7.2(4) . . . . ?
Cu1 O1 C1 O2 -178.66(19) 3_676 . . . ?
Cu1 O1 C1 C2 171.74(17) . . . . ?
Cu1 O1 C1 C2 0.3(4) 3_676 . . . ?
O2 C1 C2 C3 8.1(4) . . . . ?
O1 C1 C2 C3 -170.9(3) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C9 -162.4(3) . . . . ?
C2 C3 C4 C5 17.2(5) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C10 O3 C7 C8 2.4(4) . . . . ?
C10 O3 C7 C6 -178.6(3) . . . . ?
C5 C6 C7 O3 179.8(3) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
O3 C7 C8 C9 179.1(3) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C4 1.4(5) . . . . ?
C5 C4 C9 C8 -1.9(4) . . . . ?
C3 C4 C9 C8 177.7(3) . . . . ?
Cu1 O4 C11 O5 -4.1(4) . . . . ?
Cu1 O4 C11 C12 174.48(19) . . . . ?
O5 C11 C12 C13 156.9(3) . . . . ?
O4 C11 C12 C13 -21.7(4) . . . . ?
C11 C12 C13 C14 -176.2(3) . . . . ?
C12 C13 C14 C19 167.4(3) . . . . ?
C12 C13 C14 C15 -12.6(5) . . . . ?
C19 C14 C15 C16 -1.2(4) . . . . ?
C13 C14 C15 C16 178.8(3) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C20 O6 C17 C18 -180.0(3) . . . . ?
C20 O6 C17 C16 -1.9(4) . . . . ?
C15 C16 C17 O6 -176.7(3) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
O6 C17 C18 C19 177.1(3) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C15 C14 C19 C18 1.4(4) . . . . ?
C13 C14 C19 C18 -178.6(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139207289
