#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:20:02 +0200 (mar 05 de may de 2020) $
#$Revision: 251624 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/39/7703938.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_7703938
loop_
_publ_author_name
'Sartoris, Rosana P.'
'Santana, Vinicius T.'
'Freire, Eleonora'
'Baggio, Ricardo F.'
'Nascimento, Otaciro R.'
'Calvo, Rafael'
_publ_section_title
;
 Exchange couplings and quantum phases in two dissimilar arrays of similar
 copper dinuclear units.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5228
_journal_page_last               5240
_journal_paper_doi               10.1039/d0dt00567c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H32 Cu2 N8 O4'
_chemical_formula_sum            'C42 H32 Cu2 N8 O4'
_chemical_formula_weight         839.83
_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-2018/1
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.042(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5552(17)
_cell_length_b                   9.9210(6)
_cell_length_c                   19.9673(12)
_cell_measurement_reflns_used    1228
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.45
_cell_volume                     4757.2(5)
_computing_cell_refinement       'CrysAlisPro '
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro '
_computing_molecular_graphics    'SHELXTL   (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2018/1, PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       'ω scans, thick slices'
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31822
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.715
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction (2009) '
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+7.6557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3905
_reflns_number_total             4523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00567c2.cif
_cod_data_source_block           (2)
_cod_depositor_comments          'Adding full bibliography for 7703938.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703938
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2018/1
_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.
;
_atom_site_solution_primary      'Direct method'
_atom_site_solution_secondary    'Fourier Difference Synthesis'
_publcif_funding_html
;
;
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
Cu1 Cu 0.50878(2) 0.88372(2) -0.17097(2) 0.01569(8) Uani 1 1 d . . . . .
N1A N 0.46134(7) 0.71685(16) -0.17854(8) 0.0198(3) Uani 1 1 d . . . . .
N2A N 0.57053(7) 0.74655(16) -0.14743(8) 0.0216(3) Uani 1 1 d . . . . .
C1A C 0.40623(9) 0.7061(2) -0.19325(10) 0.0276(5) Uani 1 1 d . . . . .
H1A H 0.384819 0.784231 -0.199411 0.033 Uiso 1 1 calc R U . . .
C2A C 0.37938(11) 0.5810(3) -0.19976(13) 0.0397(6) Uani 1 1 d . . . . .
H2A H 0.340705 0.576448 -0.209981 0.048 Uiso 1 1 calc R U . . .
C3A C 0.41018(12) 0.4661(2) -0.19104(13) 0.0424(6) Uani 1 1 d . . . . .
H3A H 0.392542 0.382692 -0.196328 0.051 Uiso 1 1 calc R U . . .
C4A C 0.46818(10) 0.4729(2) -0.17419(11) 0.0309(5) Uani 1 1 d . . . . .
C5A C 0.50479(13) 0.3582(2) -0.16179(11) 0.0400(6) Uani 1 1 d . . . . .
H5A H 0.489803 0.271751 -0.166390 0.048 Uiso 1 1 calc R U . . .
C6A C 0.56032(13) 0.3740(2) -0.14366(12) 0.0408(6) Uani 1 1 d . . . . .
H6A H 0.582865 0.298034 -0.134865 0.049 Uiso 1 1 calc R U . . .
C7A C 0.58578(10) 0.5051(2) -0.13751(11) 0.0338(5) Uani 1 1 d . . . . .
C8A C 0.64322(11) 0.5290(3) -0.11912(13) 0.0460(7) Uani 1 1 d . . . . .
H8A H 0.667926 0.457186 -0.109303 0.055 Uiso 1 1 calc R U . . .
C9A C 0.66288(11) 0.6589(3) -0.11566(13) 0.0441(6) Uani 1 1 d . . . . .
H9A H 0.700951 0.675616 -0.103866 0.053 Uiso 1 1 calc R U . . .
C10A C 0.62529(9) 0.7657(2) -0.12997(11) 0.0305(5) Uani 1 1 d . . . . .
H10A H 0.638993 0.853357 -0.127219 0.037 Uiso 1 1 calc R U . . .
C11A C 0.55099(9) 0.61772(19) -0.15085(10) 0.0239(4) Uani 1 1 d . . . . .
C12A C 0.49201(9) 0.60209(19) -0.16836(9) 0.0231(4) Uani 1 1 d . . . . .
O1B O 0.43673(6) 1.02001(13) -0.31854(6) 0.0211(3) Uani 1 1 d . . . . .
O2B O 0.44318(5) 0.99357(14) -0.20567(7) 0.0220(3) Uani 1 1 d . . . . .
N1B N 0.22360(8) 1.3476(2) -0.27734(12) 0.0413(5) Uani 1 1 d . . . . .
H1BA H 0.208904 1.381857 -0.318910 0.073(11) Uiso 1 1 d R . . . .
H1BB H 0.225624 1.381957 -0.235180 0.050(9) Uiso 1 1 d R . . . .
C1B C 0.41891(8) 1.03634(17) -0.26386(9) 0.0166(4) Uani 1 1 d . . . . .
C2B C 0.36575(8) 1.10970(18) -0.26817(10) 0.0186(4) Uani 1 1 d . . . . .
C3B C 0.34760(8) 1.14406(19) -0.20862(10) 0.0210(4) Uani 1 1 d . . . . .
H3B H 0.367674 1.115067 -0.166337 0.025 Uiso 1 1 calc R U . . .
C4B C 0.30036(8) 1.2203(2) -0.21181(11) 0.0258(4) Uani 1 1 d . . . . .
H4B H 0.288687 1.241816 -0.171710 0.031 Uiso 1 1 calc R U . . .
C5B C 0.26978(8) 1.2656(2) -0.27462(12) 0.0279(5) Uani 1 1 d . . . . .
C6B C 0.28559(9) 1.2235(2) -0.33462(11) 0.0303(5) Uani 1 1 d . . . . .
H6B H 0.264038 1.247003 -0.377046 0.036 Uiso 1 1 calc R U . . .
C7B C 0.33283(8) 1.1476(2) -0.33106(11) 0.0257(4) Uani 1 1 d . . . . .
H7B H 0.343109 1.120889 -0.371330 0.031 Uiso 1 1 calc R U . . .
N1C N 0.50397(7) 0.95493(16) -0.06504(8) 0.0194(3) Uani 1 1 d . . . . .
C1C C 0.54742(9) 1.0056(2) -0.02146(10) 0.0271(5) Uani 1 1 d . . . . .
H1C H 0.581448 1.011853 -0.034747 0.033 Uiso 1 1 calc R U . . .
C2C C 0.45643(9) 0.9505(2) -0.04320(10) 0.0289(5) Uani 1 1 d . . . . .
H2C H 0.424756 0.916886 -0.072276 0.035 Uiso 1 1 calc R 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'
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
O1B Cu1 O2B 96.27(6) 2_654 . ?
O1B Cu1 N1A 164.80(6) 2_654 . ?
O2B Cu1 N1A 90.62(6) . . ?
O1B Cu1 N2A 89.63(6) 2_654 . ?
O2B Cu1 N2A 170.05(6) . . ?
N1A Cu1 N2A 81.82(7) . . ?
O1B Cu1 N1C 93.15(6) 2_654 . ?
O2B Cu1 N1C 87.55(6) . . ?
N1A Cu1 N1C 100.69(6) . . ?
N2A Cu1 N1C 100.16(6) . . ?
C1A N1A C12A 118.31(17) . . ?
C1A N1A Cu1 129.04(14) . . ?
C12A N1A Cu1 112.63(13) . . ?
C10A N2A C11A 118.25(18) . . ?
C10A N2A Cu1 129.34(15) . . ?
C11A N2A Cu1 112.42(13) . . ?
N1A C1A C2A 122.0(2) . . ?
N1A C1A H1A 119.0 . . ?
C2A C1A H1A 119.0 . . ?
C3A C2A C1A 119.6(2) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C2A C3A C4A 120.2(2) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A C12A 116.8(2) . . ?
C3A C4A C5A 124.9(2) . . ?
C12A C4A C5A 118.2(2) . . ?
C6A C5A C4A 121.0(2) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C7A 121.8(2) . . ?
C5A C6A H6A 119.1 . . ?
C7A C6A H6A 119.1 . . ?
C8A C7A C11A 117.1(2) . . ?
C8A C7A C6A 124.9(2) . . ?
C11A C7A C6A 118.0(2) . . ?
C9A C8A C7A 119.8(2) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C8A C9A C10A 119.5(2) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
N2A C10A C9A 122.3(2) . . ?
N2A C10A H10A 118.8 . . ?
C9A C10A H10A 118.8 . . ?
N2A C11A C7A 123.1(2) . . ?
N2A C11A C12A 116.33(17) . . ?
C7A C11A C12A 120.59(19) . . ?
N1A C12A C4A 123.0(2) . . ?
N1A C12A C11A 116.69(17) . . ?
C4A C12A C11A 120.29(19) . . ?
C1B O1B Cu1 123.39(12) . 2_654 ?
C1B O2B Cu1 135.32(12) . . ?
C5B N1B H1BA 115.1 . . ?
C5B N1B H1BB 107.5 . . ?
H1BA N1B H1BB 130.7 . . ?
O2B C1B O1B 124.58(17) . . ?
O2B C1B C2B 117.34(16) . . ?
O1B C1B C2B 118.09(16) . . ?
C7B C2B C3B 118.20(18) . . ?
C7B C2B C1B 121.50(17) . . ?
C3B C2B C1B 120.30(17) . . ?
C4B C3B C2B 120.72(19) . . ?
C4B C3B H3B 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C3B C4B C5B 120.65(19) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
N1B C5B C4B 120.4(2) . . ?
N1B C5B C6B 120.8(2) . . ?
C4B C5B C6B 118.70(19) . . ?
C7B C6B C5B 120.17(19) . . ?
C7B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C6B C7B C2B 121.26(19) . . ?
C6B C7B H7B 119.4 . . ?
C2B C7B H7B 119.4 . . ?
C2C N1C C1C 115.99(17) . . ?
C2C N1C Cu1 121.23(13) . . ?
C1C N1C Cu1 122.77(13) . . ?
N1C C1C C2C 121.92(18) . 5_675 ?
N1C C1C H1C 119.0 . . ?
C2C C1C H1C 119.0 5_675 . ?
N1C C2C C1C 122.08(19) . 5_675 ?
N1C C2C H2C 119.0 . . ?
C1C C2C H2C 119.0 5_675 . ?
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 O1B 1.9442(13) 2_654 ?
Cu1 O2B 1.9486(13) . ?
Cu1 N1A 2.0117(16) . ?
Cu1 N2A 2.0186(16) . ?
Cu1 N1C 2.2563(15) . ?
N1A C1A 1.328(3) . ?
N1A C12A 1.357(3) . ?
N2A C10A 1.331(3) . ?
N2A C11A 1.362(3) . ?
C1A C2A 1.399(3) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.359(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.395(4) . ?
C3A H3A 0.9300 . ?
C4A C12A 1.403(3) . ?
C4A C5A 1.440(3) . ?
C5A C6A 1.345(4) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.437(3) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.402(4) . ?
C7A C11A 1.398(3) . ?
C8A C9A 1.373(4) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.395(3) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.426(3) . ?
O1B C1B 1.269(2) . ?
O2B C1B 1.263(2) . ?
N1B C5B 1.387(3) . ?
N1B H1BA 0.9000 . ?
N1B H1BB 0.9001 . ?
C1B C2B 1.481(3) . ?
C2B C7B 1.396(3) . ?
C2B C3B 1.396(3) . ?
C3B C4B 1.375(3) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.395(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.398(3) . ?
C6B C7B 1.373(3) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
N1C C2C 1.329(3) . ?
N1C C1C 1.327(3) . ?
C1C C2C 1.384(3) 5_675 ?
C1C H1C 0.9300 . ?
C2C H2C 0.9300 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.046 0.000 759 337 ' '
2 0.853 -0.034 0.500 758 337 ' '
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
