#------------------------------------------------------------------------------
#$Date: 2023-12-07 19:40:50 +0100 (Thu 07 de Dec de 2023) $
#$Revision: 288156 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010172.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_7010172
loop_
_publ_author_name
'Yonemura, Masami'
'Usuki, Naoki'
'Nakamura, Yuuki'
'Ohba, Masaaki'
'Ōkawa, Hisashi'
_publ_section_title
;
 Macrocyclic effect upon site-selective CuIIMII or MIICuII core
 formation with unsymmetric phenol-based macrocyclic ligands
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3624
_journal_paper_doi               10.1039/b006605m
_journal_year                    2000
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Sep  4 10:35:39 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                109.15(2)
_cell_angle_beta                 105.59(3)
_cell_angle_gamma                93.44(3)
_cell_formula_units_Z            2.00
_cell_length_a                   11.124(3)
_cell_length_b                   16.144(4)
_cell_length_c                   11.082(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      22.37
_cell_volume                     1786.7(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    MITHRIL90
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.81
_diffrn_reflns_number            3450
_diffrn_standards_decay_%        -10.89
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 35.791
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             966.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -0.72930
_refine_diff_density_min         1.08140
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   4.020
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0640
_refine_ls_shift/esd_max         1.4480
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0670
_cod_data_source_file            b006605m.txt
_cod_data_source_block           '[CuNi(L2;2)(dmf)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 84 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_exptl_crystal_f000' replaced with '_exptl_crystal_F_000'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        1786(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7010172
_diffrn_reflns_h_min             0
_diffrn_reflns_h_max             9
_diffrn_reflns_k_min             -10
_diffrn_reflns_k_max             14
_diffrn_reflns_l_min             -4
_diffrn_reflns_l_max             10
_diffrn_theta_max                19.9991
_diffrn_orient_matrix_11         0.08971
_diffrn_orient_matrix_12         0.03103
_diffrn_orient_matrix_13         0.03761
_diffrn_orient_matrix_21         -0.02996
_diffrn_orient_matrix_22         0.05877
_diffrn_orient_matrix_23         0.01984
_diffrn_orient_matrix_31         0.00136
_diffrn_orient_matrix_32         0.00059
_diffrn_orient_matrix_33         0.09087
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Br1 -0.0052(2) 0.1695(1) 1.1429(2) 0.0837 Uani ? ?
Br2 -0.1644(2) 0.4635(1) 0.0290(2) 0.0781 Uani ? ?
Cu -0.2114(2) 0.2631(1) 0.5253(2) 0.0469 Uani ? ?
Ni 0.0456(2) 0.3455(1) 0.6268(2) 0.0481 Uani ? ?
Cl1 0.3622(5) 0.4577(4) 0.2547(5) 0.0675 Uani ? ?
Cl2 0.4121(5) 0.1287(3) 0.8201(5) 0.0750 Uani ? ?
O1 -0.0755(8) 0.3114(6) 0.6965(10) 0.0440 Uani ? ?
O2 -0.0991(9) 0.3516(6) 0.503(1) 0.0528 Uani ? ?
O3 -0.101(1) 0.1571(7) 0.464(1) 0.0788 Uani ? ?
O4 0.322(2) 0.024(1) 0.221(2) 0.1802 Uani ? ?
O5 0.291(4) 0.417(2) 0.149(2) 0.3939 Uani ? ?
O6 0.292(3) 0.521(1) 0.291(3) 0.2745 Uani ? ?
O7 0.460(2) 0.483(2) 0.232(3) 0.3110 Uani ? ?
O8 0.363(2) 0.398(1) 0.316(2) 0.2344 Uani ? ?
O9 0.390(1) 0.172(1) 0.729(2) 0.1586 Uani ? ?
O10 0.530(2) 0.159(1) 0.903(2) 0.2061 Uani ? ?
O11 0.405(2) 0.042(1) 0.763(2) 0.2352 Uani ? ?
O12 0.321(2) 0.143(1) 0.880(2) 0.2180 Uani ? ?
N1 -0.331(1) 0.2155(8) 0.599(1) 0.0520 Uani ? ?
N2 -0.354(1) 0.2540(8) 0.364(1) 0.0558 Uani ? ?
N3 0.155(1) 0.3776(8) 0.544(1) 0.0548 Uani ? ?
N4 0.183(1) 0.3342(8) 0.751(1) 0.0519 Uani ? ?
N5 0.005(2) 0.0540(8) 0.373(1) 0.0639 Uani ? ?
C1 -0.055(2) 0.2764(9) 0.794(2) 0.0467 Uani ? ?
C2 0.065(2) 0.2741(9) 0.867(2) 0.0468 Uani ? ?
C3 0.081(2) 0.2410(10) 0.973(2) 0.0543 Uani ? ?
C4 -0.026(2) 0.2122(10) 0.997(2) 0.0541 Uani ? ?
C5 -0.144(2) 0.2128(9) 0.923(2) 0.0535 Uani ? ?
C6 -0.164(2) 0.2469(10) 0.819(1) 0.0458 Uani ? ?
C7 -0.291(2) 0.2619(10) 0.750(1) 0.0574 Uani ? ?
C8 -0.351(2) 0.119(1) 0.564(2) 0.0703 Uani ? ?
C9 -0.456(2) 0.250(1) 0.537(2) 0.0780 Uani ? ?
C10 -0.470(2) 0.232(1) 0.397(2) 0.0796 Uani ? ?
C11 -0.350(2) 0.183(1) 0.234(2) 0.0777 Uani ? ?
C12 -0.348(2) 0.343(1) 0.348(2) 0.0659 Uani ? ?
C13 -0.114(2) 0.3758(9) 0.396(2) 0.0461 Uani ? ?
C14 -0.233(2) 0.3700(9) 0.315(2) 0.0483 Uani ? ?
C15 -0.249(2) 0.3947(9) 0.204(2) 0.0551 Uani ? ?
C16 -0.141(2) 0.4255(10) 0.177(2) 0.0614 Uani ? ?
C17 -0.023(2) 0.4303(9) 0.254(2) 0.0604 Uani ? ?
C18 -0.008(2) 0.4026(10) 0.365(2) 0.0553 Uani ? ?
C19 0.118(2) 0.4026(10) 0.439(2) 0.0691 Uani ? ?
C20 0.289(2) 0.365(1) 0.601(2) 0.0839 Uani ? ?
C21 0.305(1) 0.371(1) 0.740(2) 0.0681 Uani ? ?
C22 0.180(2) 0.3042(10) 0.845(2) 0.0568 Uani ? ?
C23 -0.095(2) 0.086(1) 0.380(2) 0.0655 Uani ? ?
C24 0.129(2) 0.102(1) 0.467(2) 0.1107 Uani ? ?
C25 0.006(2) -0.030(1) 0.270(2) 0.1087 Uani ? ?
C26 0.300(2) 0.029(2) 0.089(4) 0.1907 Uani ? ?
H1 0.1634 0.2396 1.0240 0.0641 Uani ? ?
H2 -0.2155 0.1877 0.9403 0.0675 Uani ? ?
H3 -0.3508 0.2423 0.7854 0.0698 Uani ? ?
H4 -0.2876 0.3250 0.7701 0.0698 Uani ? ?
H5 -0.2783 0.1028 0.6023 0.0762 Uani ? ?
H6 -0.3793 0.0934 0.4691 0.0762 Uani ? ?
H7 -0.4184 0.1066 0.5975 0.0762 Uani ? ?
H8 -0.4480 0.3115 0.5839 0.0778 Uani ? ?
H9 -0.5269 0.2188 0.5443 0.0778 Uani ? ?
H10 -0.5016 0.1722 0.3513 0.0891 Uani ? ?
H11 -0.5283 0.2682 0.3708 0.0891 Uani ? ?
H12 -0.3513 0.1257 0.2445 0.0874 Uani ? ?
H13 -0.2762 0.1962 0.2135 0.0874 Uani ? ?
H14 -0.4229 0.1788 0.1621 0.0874 Uani ? ?
H15 -0.3429 0.3879 0.4327 0.0757 Uani ? ?
H16 -0.4175 0.3439 0.2813 0.0757 Uani ? ?
H17 -0.3317 0.3952 0.1473 0.0585 Uani ? ?
H18 0.0480 0.4522 0.2335 0.0780 Uani ? ?
H19 0.1852 0.4217 0.4104 0.0746 Uani ? ?
H20 0.3443 0.4070 0.5924 0.1023 Uani ? ?
H21 0.2965 0.3059 0.5452 0.1023 Uani ? ?
H22 0.3313 0.4318 0.7979 0.0691 Uani ? ?
H23 0.3707 0.3384 0.7658 0.0691 Uani ? ?
H24 0.2581 0.3030 0.9036 0.0618 Uani ? ?
H25 -0.1719 0.0570 0.3172 0.0845 Uani ? ?
H26 0.1285 0.1125 0.5547 0.1134 Uani ? ?
H27 0.1914 0.0680 0.4458 0.1134 Uani ? ?
H28 0.1445 0.1578 0.4550 0.1134 Uani ? ?
H29 -0.0242 -0.0264 0.1829 0.1335 Uani ? ?
H30 0.0904 -0.0427 0.2836 0.1335 Uani ? ?
H31 -0.0463 -0.0768 0.2746 0.1335 Uani ? ?
H32 0.2168 0.0491 0.0698 0.1796 Uani ? ?
H33 0.2946 -0.0260 0.0281 0.1796 Uani ? ?
H34 0.3609 0.0723 0.0950 0.1796 Uani ? ?
H35 0.3292 0.0699 0.3123 0.1421 Uani ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 52 0.003 0.002 'International Tables'
H 0 70 0.000 0.000 'International Tables'
O 0 24 0.011 0.006 'International Tables'
N 0 10 0.006 0.003 'International Tables'
Br 0 4 -0.290 2.459 'International Tables'
Cu 0 2 0.320 1.265 'International Tables'
Ni 0 2 0.339 1.112 'International Tables'
Cl 0 4 0.148 0.159 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Cu O(2) 75.1(4) ? ? ? yes
O(1) Cu O(3) 87.2(4) ? ? ? yes
O(1) Cu N(1) 94.8(4) ? ? ? yes
O(1) Cu N(2) 162.1(4) ? ? ? yes
O(2) Cu O(3) 93.1(4) ? ? ? yes
O(2) Cu N(1) 158.2(4) ? ? ? yes
O(2) Cu N(2) 94.0(5) ? ? ? yes
O(3) Cu N(1) 105.8(5) ? ? ? yes
O(3) Cu N(2) 107.9(5) ? ? ? yes
N(1) Cu N(2) 90.4(5) ? ? ? yes
O(1) Ni O(2) 80.3(4) ? ? ? yes
O(1) Ni N(3) 175.0(6) ? ? ? yes
O(1) Ni N(4) 96.6(5) ? ? ? yes
O(2) Ni N(3) 94.9(6) ? ? ? yes
O(2) Ni N(4) 176.5(5) ? ? ? yes
N(3) Ni N(4) 88.2(6) ? ? ? yes
O(5) Cl(1) O(6) 96(2) ? ? ? yes
O(5) Cl(1) O(7) 105(2) ? ? ? yes
O(5) Cl(1) O(8) 100(1) ? ? ? yes
O(6) Cl(1) O(7) 115(1) ? ? ? yes
O(6) Cl(1) O(8) 113(1) ? ? ? yes
O(7) Cl(1) O(8) 120(1) ? ? ? yes
O(9) Cl(2) O(10) 108(1) ? ? ? yes
O(9) Cl(2) O(11) 113(1) ? ? ? yes
O(9) Cl(2) O(12) 106(1) ? ? ? yes
O(10) Cl(2) O(11) 105(1) ? ? ? yes
O(10) Cl(2) O(12) 114(1) ? ? ? yes
O(11) Cl(2) O(12) 107(1) ? ? ? yes
Cu O(1) Ni 95.8(5) ? ? ? yes
Cu O(1) C(1) 124.8(9) ? ? ? yes
Ni O(1) C(1) 126(1) ? ? ? yes
Cu O(2) Ni 96.3(5) ? ? ? yes
Cu O(2) C(13) 127.7(10) ? ? ? yes
Ni O(2) C(13) 130(1) ? ? ? yes
Cu O(3) C(23) 148(1) ? ? ? yes
Cu N(1) C(7) 109.4(8) ? ? ? yes
Cu N(1) C(8) 116.0(9) ? ? ? yes
Cu N(1) C(9) 100.6(9) ? ? ? yes
C(7) N(1) C(8) 110(1) ? ? ? yes
C(7) N(1) C(9) 107(1) ? ? ? yes
C(8) N(1) C(9) 112(1) ? ? ? yes
Cu N(2) C(10) 104.3(10) ? ? ? yes
Cu N(2) C(11) 113.8(10) ? ? ? yes
Cu N(2) C(12) 108.1(9) ? ? ? yes
C(10) N(2) C(11) 110(1) ? ? ? yes
C(10) N(2) C(12) 111(1) ? ? ? yes
C(11) N(2) C(12) 109(1) ? ? ? yes
Ni N(3) C(19) 123(1) ? ? ? yes
Ni N(3) C(20) 112(1) ? ? ? yes
C(19) N(3) C(20) 123(1) ? ? ? yes
Ni N(4) C(21) 112(1) ? ? ? yes
Ni N(4) C(22) 125(1) ? ? ? yes
C(21) N(4) C(22) 121(1) ? ? ? yes
C(23) N(5) C(24) 120(1) ? ? ? yes
C(23) N(5) C(25) 123(1) ? ? ? yes
C(24) N(5) C(25) 115(1) ? ? ? yes
O(1) C(1) C(2) 121(1) ? ? ? yes
O(1) C(1) C(6) 115(1) ? ? ? yes
C(2) C(1) C(6) 122(1) ? ? ? yes
C(1) C(2) C(3) 119(1) ? ? ? yes
C(1) C(2) C(22) 124(1) ? ? ? yes
C(3) C(2) C(22) 115(1) ? ? ? yes
C(2) C(3) C(4) 117(1) ? ? ? yes
Br(1) C(4) C(3) 117(1) ? ? ? yes
Br(1) C(4) C(5) 119(1) ? ? ? yes
C(3) C(4) C(5) 123(1) ? ? ? yes
C(4) C(5) C(6) 120(1) ? ? ? yes
C(1) C(6) C(5) 116(1) ? ? ? yes
C(1) C(6) C(7) 120(1) ? ? ? yes
C(5) C(6) C(7) 122(1) ? ? ? yes
N(1) C(7) C(6) 113(1) ? ? ? yes
N(1) C(9) C(10) 107(1) ? ? ? yes
N(2) C(10) C(9) 116(1) ? ? ? yes
N(2) C(12) C(14) 113(1) ? ? ? yes
O(2) C(13) C(14) 119(1) ? ? ? yes
O(2) C(13) C(18) 120(1) ? ? ? yes
C(14) C(13) C(18) 120(1) ? ? ? yes
C(12) C(14) C(13) 121(1) ? ? ? yes
C(12) C(14) C(15) 118(1) ? ? ? yes
C(13) C(14) C(15) 119(1) ? ? ? yes
C(14) C(15) C(16) 118(1) ? ? ? yes
Br(2) C(16) C(15) 118(1) ? ? ? yes
Br(2) C(16) C(17) 118(1) ? ? ? yes
C(15) C(16) C(17) 122(1) ? ? ? yes
C(16) C(17) C(18) 117(1) ? ? ? yes
C(13) C(18) C(17) 120(1) ? ? ? yes
C(13) C(18) C(19) 123(1) ? ? ? yes
C(17) C(18) C(19) 116(1) ? ? ? yes
N(3) C(19) C(18) 127(1) ? ? ? yes
N(3) C(20) C(21) 106(1) ? ? ? yes
N(4) C(21) C(20) 109(1) ? ? ? yes
N(4) C(22) C(2) 124(1) ? ? ? yes
O(3) C(23) N(5) 125(1) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br(1) C(4) 1.92(2) ? ? yes
Br(2) C(16) 1.90(2) ? ? yes
Cu O(1) 1.960(9) ? ? yes
Cu O(2) 1.961(9) ? ? yes
Cu O(3) 2.20(1) ? ? yes
Cu N(1) 1.98(1) ? ? yes
Cu N(2) 2.00(1) ? ? yes
Ni O(1) 1.861(9) ? ? yes
Ni O(2) 1.84(1) ? ? yes
Ni N(3) 1.85(1) ? ? yes
Ni N(4) 1.82(1) ? ? yes
Cl(1) O(5) 1.17(2) ? ? yes
Cl(1) O(6) 1.34(2) ? ? yes
Cl(1) O(7) 1.26(1) ? ? yes
Cl(1) O(8) 1.35(2) ? ? yes
Cl(2) O(9) 1.39(2) ? ? yes
Cl(2) O(10) 1.34(2) ? ? yes
Cl(2) O(11) 1.33(2) ? ? yes
Cl(2) O(12) 1.35(2) ? ? yes
O(1) C(1) 1.35(2) ? ? yes
O(2) C(13) 1.34(2) ? ? yes
O(3) C(23) 1.24(2) ? ? yes
O(4) C(26) 1.45(3) ? ? yes
N(1) C(7) 1.52(2) ? ? yes
N(1) C(8) 1.46(2) ? ? yes
N(1) C(9) 1.59(2) ? ? yes
N(2) C(10) 1.49(2) ? ? yes
N(2) C(11) 1.53(2) ? ? yes
N(2) C(12) 1.50(2) ? ? yes
N(3) C(19) 1.32(2) ? ? yes
N(3) C(20) 1.52(2) ? ? yes
N(4) C(21) 1.50(2) ? ? yes
N(4) C(22) 1.30(2) ? ? yes
N(5) C(23) 1.26(2) ? ? yes
N(5) C(24) 1.47(2) ? ? yes
N(5) C(25) 1.46(2) ? ? yes
C(1) C(2) 1.37(2) ? ? yes
C(1) C(6) 1.40(2) ? ? yes
C(2) C(3) 1.41(2) ? ? yes
C(2) C(22) 1.45(2) ? ? yes
C(3) C(4) 1.38(2) ? ? yes
C(4) C(5) 1.35(2) ? ? yes
C(5) C(6) 1.40(2) ? ? yes
C(6) C(7) 1.50(2) ? ? yes
C(9) C(10) 1.45(2) ? ? yes
C(12) C(14) 1.51(2) ? ? yes
C(13) C(14) 1.37(2) ? ? yes
C(13) C(18) 1.39(2) ? ? yes
C(14) C(15) 1.38(2) ? ? yes
C(15) C(16) 1.42(2) ? ? yes
C(16) C(17) 1.33(2) ? ? yes
C(17) C(18) 1.42(2) ? ? yes
C(18) C(19) 1.43(2) ? ? yes
C(20) C(21) 1.47(2) ? ? yes
