#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050531.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_7050531
loop_
_publ_author_name
'Das, Sunirban'
'Muthukumaragopal, G. P.'
'Pal, Satyanarayan'
'Pal, Samudranil'
_publ_section_title
;
 A one-dimensional assembly of a square-planar copper(ii) complex with
 alternating short and long Cu?Cu distances. Metal ion spin-exchange
 via ?-? interactions
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1102
_journal_paper_doi               10.1039/b212399c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C17 H20 Cu N4 O2'
_chemical_formula_weight         375.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.213(12)
_cell_angle_beta                 103.625(14)
_cell_angle_gamma                101.443(13)
_cell_formula_units_Z            2
_cell_length_a                   7.2563(13)
_cell_length_b                   10.6168(16)
_cell_length_c                   12.0608(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.66
_cell_measurement_theta_min      9.45
_cell_volume                     847.3(3)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEX 6a (McArdle, 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius Mach3 four-circle'
_diffrn_measurement_method       'Profile data from omega'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2980
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.8814
_exptl_absorpt_correction_type   'empirical based on psi-scan'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'Rectangular blocks'
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0455P)²+0.4684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2554
_reflns_number_total             2980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212399c.txt
_cod_data_source_block           '[Cu(bhac)(Hdmpz)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.4684P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.4684P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        847.3(2)
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7050531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.13389(4) 0.03767(3) 0.89853(3) 0.03512(12) Uani 1 d . . .
O1 O 0.2246(3) 0.21297(17) 1.00996(15) 0.0427(4) Uani 1 d . . .
O2 O 0.0189(3) -0.13329(18) 0.78057(15) 0.0444(4) Uani 1 d . . .
N1 N 0.0044(3) 0.0979(2) 0.77091(17) 0.0368(5) Uani 1 d . . .
N2 N -0.0963(3) -0.0039(2) 0.66508(18) 0.0399(5) Uani 1 d . . .
N3 N 0.2728(3) -0.0305(2) 1.02662(18) 0.0366(5) Uani 1 d . . .
N4 N 0.3621(3) 0.0597(2) 1.13574(18) 0.0394(5) Uani 1 d . . .
H4 H 0.3497 0.1400 1.1543 0.047 Uiso 1 calc R . .
C1 C 0.2882(5) 0.4462(3) 1.0898(3) 0.0566(8) Uani 1 d . . .
H1A H 0.2563 0.4302 1.1591 0.085 Uiso 1 calc R . .
H1B H 0.2395 0.5191 1.0716 0.085 Uiso 1 calc R . .
H1C H 0.4284 0.4686 1.1049 0.085 Uiso 1 calc R . .
C2 C 0.1951(4) 0.3220(2) 0.9861(2) 0.0398(6) Uani 1 d . . .
C3 C 0.0898(4) 0.3285(3) 0.8788(2) 0.0443(6) Uani 1 d . . .
H3 H 0.0816 0.4134 0.8738 0.053 Uiso 1 calc R . .
C4 C -0.0089(4) 0.2201(3) 0.7738(2) 0.0404(6) Uani 1 d . . .
C5 C -0.1295(5) 0.2476(3) 0.6676(3) 0.0589(8) Uani 1 d . . .
H5A H -0.0916 0.2107 0.5987 0.088 Uiso 1 calc R . .
H5B H -0.1081 0.3427 0.6813 0.088 Uiso 1 calc R . .
H5C H -0.2663 0.2069 0.6546 0.088 Uiso 1 calc R . .
C6 C -0.0768(3) -0.1187(3) 0.6807(2) 0.0374(6) Uani 1 d . . .
C7 C -0.1692(4) -0.2413(3) 0.5780(2) 0.0391(6) Uani 1 d . . .
C8 C -0.2710(5) -0.2357(3) 0.4679(3) 0.0583(8) Uani 1 d . . .
H8 H -0.2834 -0.1534 0.4572 0.070 Uiso 1 calc R . .
C9 C -0.3541(5) -0.3502(3) 0.3740(3) 0.0688(10) Uani 1 d . . .
H9 H -0.4225 -0.3447 0.3004 0.083 Uiso 1 calc R . .
C10 C -0.3374(5) -0.4729(3) 0.3875(3) 0.0654(9) Uani 1 d . . .
H10 H -0.3928 -0.5501 0.3233 0.078 Uiso 1 calc R . .
C11 C -0.2386(5) -0.4799(3) 0.4958(3) 0.0708(10) Uani 1 d . . .
H11 H -0.2280 -0.5626 0.5060 0.085 Uiso 1 calc R . .
C12 C -0.1540(5) -0.3652(3) 0.5906(3) 0.0573(8) Uani 1 d . . .
H12 H -0.0858 -0.3714 0.6640 0.069 Uiso 1 calc R . .
C13 C 0.2635(4) -0.2660(3) 0.9317(3) 0.0495(7) Uani 1 d . . .
H13A H 0.1363 -0.3171 0.9284 0.074 Uiso 1 calc R . .
H13B H 0.3560 -0.3187 0.9420 0.074 Uiso 1 calc R . .
H13C H 0.2556 -0.2422 0.8589 0.074 Uiso 1 calc R . .
C14 C 0.3294(4) -0.1416(3) 1.0340(2) 0.0391(6) Uani 1 d . . .
C15 C 0.4541(4) -0.1188(3) 1.1482(2) 0.0436(6) Uani 1 d . . .
H15 H 0.5141 -0.1797 1.1763 0.052 Uiso 1 calc R . .
C16 C 0.4712(3) 0.0097(3) 1.2108(2) 0.0411(6) Uani 1 d . . .
C17 C 0.5829(4) 0.0907(3) 1.3363(2) 0.0564(8) Uani 1 d . . .
H17A H 0.6107 0.1844 1.3414 0.085 Uiso 1 calc R . .
H17B H 0.7041 0.0669 1.3597 0.085 Uiso 1 calc R . .
H17C H 0.5055 0.0728 1.3882 0.085 Uiso 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
_geom_angle_publ_flag
O1 Cu N1 93.75(8) . . ?
O1 Cu O2 174.20(7) . . ?
N1 Cu O2 81.66(8) . . ?
O1 Cu N3 88.18(8) . . ?
N1 Cu N3 177.51(9) . . ?
O2 Cu N3 96.51(8) . . ?
C2 O1 Cu 125.22(16) . . ?
C6 O2 Cu 110.39(16) . . ?
C4 N1 N2 117.4(2) . . ?
C4 N1 Cu 127.90(17) . . ?
N2 N1 Cu 114.54(15) . . ?
C6 N2 N1 109.0(2) . . ?
C14 N3 N4 105.2(2) . . ?
C14 N3 Cu 137.16(18) . . ?
N4 N3 Cu 116.87(16) . . ?
C16 N4 N3 112.5(2) . . ?
O1 C2 C3 125.3(2) . . ?
O1 C2 C1 113.8(2) . . ?
C3 C2 C1 120.9(2) . . ?
C2 C3 C4 127.4(2) . . ?
N1 C4 C3 120.3(2) . . ?
N1 C4 C5 120.8(2) . . ?
C3 C4 C5 118.9(2) . . ?
O2 C6 N2 124.4(2) . . ?
O2 C6 C7 117.5(2) . . ?
N2 C6 C7 118.2(2) . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 C6 121.7(2) . . ?
C12 C7 C6 120.2(2) . . ?
C9 C8 C7 120.7(3) . . ?
C8 C9 C10 120.7(3) . . ?
C11 C10 C9 119.1(3) . . ?
C10 C11 C12 120.6(3) . . ?
C11 C12 C7 120.8(3) . . ?
N3 C14 C15 109.2(2) . . ?
N3 C14 C13 122.5(2) . . ?
C15 C14 C13 128.3(2) . . ?
C16 C15 C14 107.1(2) . . ?
N4 C16 C15 106.0(2) . . ?
N4 C16 C17 122.0(3) . . ?
C15 C16 C17 132.0(2) . . ?
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
Cu O1 1.9123(18) . ?
Cu N1 1.915(2) . ?
Cu O2 1.9168(18) . ?
Cu N3 1.998(2) . ?
O1 C2 1.300(3) . ?
O2 C6 1.300(3) . ?
N1 C4 1.313(3) . ?
N1 N2 1.396(3) . ?
N2 C6 1.304(3) . ?
N3 C14 1.338(3) . ?
N3 N4 1.358(3) . ?
N4 C16 1.333(3) . ?
C1 C2 1.501(3) . ?
C2 C3 1.363(4) . ?
C3 C4 1.422(4) . ?
C4 C5 1.495(3) . ?
C6 C7 1.485(3) . ?
C7 C8 1.380(4) . ?
C7 C12 1.381(4) . ?
C8 C9 1.372(4) . ?
C9 C10 1.374(4) . ?
C10 C11 1.360(4) . ?
C11 C12 1.379(4) . ?
C13 C14 1.491(4) . ?
C14 C15 1.395(3) . ?
C15 C16 1.366(4) . ?
C16 C17 1.495(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175161
