#------------------------------------------------------------------------------
#$Date: 2017-01-05 17:03:43 +0200 (Thu, 05 Jan 2017) $
#$Revision: 189896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/22/4322228.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_4322228
loop_
_publ_author_name
'Satoru Kita'
'Hideki Furutachi'
'Hisashi Ōkawa'
_publ_section_title
;
 (μ-Phenoxo)2CoIIMII (M = Mn, Co, Zn) Complexes with a Co(salen) Entity
 in a Macrocyclic Framework: Core Structures and Neighboring MII Effects
 upon Oxygenation at the Co(salen) Center
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4038
_journal_page_last               4045
_journal_paper_doi               10.1021/ic9809456
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C25 H27 Cl Co N4 O8 Zn'
_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             'Wed Aug 19 11:12:29 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                112.29(3)
_cell_angle_beta                 99.19(3)
_cell_angle_gamma                77.69(3)
_cell_formula_units_Z            2.00
_cell_length_a                   12.097(3)
_cell_length_b                   12.209(5)
_cell_length_c                   9.977(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      29.80
_cell_volume                     1327.0(9)
_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    SHELXS86
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.06563
_diffrn_orient_matrix_UB_12      -0.04460
_diffrn_orient_matrix_UB_13      -0.03448
_diffrn_orient_matrix_UB_21      0.05147
_diffrn_orient_matrix_UB_22      -0.07483
_diffrn_orient_matrix_UB_23      0.00383
_diffrn_orient_matrix_UB_31      -0.01606
_diffrn_orient_matrix_UB_32      0.02178
_diffrn_orient_matrix_UB_33      0.10305
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  16.19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4926
_diffrn_reflns_theta_max         24.9763
_diffrn_standards_decay_%        0.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 16.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             686.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         -0.84180
_refine_diff_density_min         1.11210
_refine_ls_extinction_coef       0.99677
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   5.260
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0450
_refine_ls_shift/esd_max         0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0310
_cod_data_source_file            ic9809456_3.cif
_cod_data_source_block           CoZnL23AcO(5)
_cod_depositor_comments
;
 Changing the values of data items related to the _atom_site_label data item
 (e. g. _geom_bond_atom_site_label_*) to match the _atom_site_label values.

 Antanas Vaitkus,
 2017-01-05
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C25 H27 O8 N4 Co Zn Cl'
_cod_database_code               4322228
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
Zn1 0.86721(4) 1.24154(4) 1.18270(5) 0.0527 Uij ? ?
Co1 0.94798(5) 1.36032(5) 1.49401(6) 0.0570 Uij ? ?
Cl1 0.6438(1) 0.6976(1) 0.0362(1) 0.0680 Uij ? ?
O1 1.0167(2) 1.2728(2) 1.3170(3) 0.0535 Uij ? ?
O2 0.8255(2) 1.3950(2) 1.3644(2) 0.0534 Uij ? ?
O3 0.8899(2) 1.2039(2) 1.4862(3) 0.0602 Uij ? ?
O4 0.8374(2) 1.1185(2) 1.2486(3) 0.0566 Uij ? ?
O5 0.6813(3) 0.5721(3) -0.0273(4) 0.1187 Uij ? ?
O6 0.7383(3) 0.7553(3) 0.0723(4) 0.1312 Uij ? ?
O7 0.5654(3) 0.7388(3) -0.0621(3) 0.0989 Uij ? ?
O8 0.5930(3) 0.7184(3) 0.1623(4) 0.1207 Uij ? ?
N1 1.0794(3) 1.3386(3) 1.6118(4) 0.0626 Uij ? ?
N2 0.8834(3) 1.4757(3) 1.6606(3) 0.0544 Uij ? ?
N3 0.7306(3) 1.3094(3) 1.0748(3) 0.0560 Uij ? ?
N4 0.9717(3) 1.1695(3) 1.0138(3) 0.0579 Uij ? ?
C1 1.4632(4) 1.0152(5) 1.2325(7) 0.1332 Uij ? ?
C2 1.3434(4) 1.0804(4) 1.2562(6) 0.0814 Uij ? ?
C3 1.3083(4) 1.1408(4) 1.3941(6) 0.0746 Uij ? ?
C4 1.1988(4) 1.2070(4) 1.4201(5) 0.0586 Uij ? ?
C5 1.1199(4) 1.2089(3) 1.3004(5) 0.0539 Uij ? ?
C6 1.1536(4) 1.1446(3) 1.1589(5) 0.0586 Uij ? ?
C7 1.2656(4) 1.0839(4) 1.1411(5) 0.0759 Uij ? ?
C8 1.1745(4) 1.2742(4) 1.5704(5) 0.0684 Uij ? ?
C9 1.0649(5) 1.4005(6) 1.7700(5) 0.1095 Uij ? ?
C10 0.9624(5) 1.4953(4) 1.7931(5) 0.0830 Uij ? ?
C11 0.7858(4) 1.5429(3) 1.6633(4) 0.0565 Uij ? ?
C12 0.7045(3) 1.5399(3) 1.5403(4) 0.0494 Uij ? ?
C13 0.6004(4) 1.6174(3) 1.5655(4) 0.0569 Uij ? ?
C14 0.5180(4) 1.6254(4) 1.4560(5) 0.0585 Uij ? ?
C15 0.4095(4) 1.7139(4) 1.4862(5) 0.0815 Uij ? ?
C16 0.5398(3) 1.5504(4) 1.3165(5) 0.0582 Uij ? ?
C17 0.6410(3) 1.4696(3) 1.2832(4) 0.0500 Uij ? ?
C18 0.7267(3) 1.4651(3) 1.3953(4) 0.0483 Uij ? ?
C19 0.6517(3) 1.3966(4) 1.1312(4) 0.0580 Uij ? ?
C20 0.7186(4) 1.2522(4) 0.9146(5) 0.0776 Uij ? ?
C21 0.8242(5) 1.2435(4) 0.8487(4) 0.0818 Uij ? ?
C22 0.9188(4) 1.1468(4) 0.8641(4) 0.0732 Uij ? ?
C23 1.0799(4) 1.1380(3) 1.0289(5) 0.0629 Uij ? ?
C24 0.8529(3) 1.1231(4) 1.3799(5) 0.0542 Uij ? ?
C25 0.8242(4) 1.0177(4) 1.4049(4) 0.0739 Uij ? ?
H1 1.4662 0.9317 1.1742 0.1311 Uij ? ?
H2 1.5011 1.0487 1.1800 0.1311 Uij ? ?
H3 1.5104 1.0209 1.3211 0.1311 Uij ? ?
H4 0.4055 1.7596 1.5883 0.0886 Uij ? ?
H5 0.3999 1.7697 1.4370 0.0886 Uij ? ?
H6 0.3433 1.6737 1.4542 0.0886 Uij ? ?
H7 0.7452 1.0099 1.3747 0.0808 Uij ? ?
H8 0.8683 0.9420 1.3484 0.0808 Uij ? ?
H9 0.8375 1.0237 1.5045 0.1311 Uij ? ?
H10 1.3634 1.1379 1.4800 0.0886 Uij ? ?
H11 1.2906 1.0409 1.0421 0.0897 Uij ? ?
H12 1.2379 1.2690 1.6452 0.0818 Uij ? ?
H13 0.7651 1.6037 1.7578 0.0651 Uij ? ?
H14 0.5851 1.6695 1.6676 0.0886 Uij ? ?
H15 0.4801 1.5540 1.2354 0.0679 Uij ? ?
H16 0.5905 1.4183 1.0627 0.0648 Uij ? ?
H17 1.1170 1.1044 0.9366 0.0818 Uij ? ?
H18 1.0556 1.3414 1.8120 0.1244 Uij ? ?
H19 1.1322 1.4320 1.8229 0.1244 Uij ? ?
H20 0.9878 1.5729 1.8220 0.0976 Uij ? ?
H21 0.9250 1.5003 1.8746 0.0648 Uij ? ?
H22 0.7016 1.1699 0.8874 0.0893 Uij ? ?
H23 0.6525 1.2932 0.8721 0.0893 Uij ? ?
H24 0.8063 1.2357 0.7489 0.0904 Uij ? ?
H25 0.8502 1.3197 0.8998 0.0904 Uij ? ?
H26 0.9753 1.1325 0.7989 0.0824 Uij ? ?
H27 0.8876 1.0713 0.8306 0.0808 Uij ? ?
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 50 0.003 0.002 'International Tables'
H 0 54 0.000 0.000 'International Tables'
O 0 16 0.011 0.006 'International Tables'
N 0 8 0.006 0.003 'International Tables'
Co 0 2 0.349 0.972 'International Tables'
Zn 0 2 0.284 1.430 'International Tables'
Cl 0 2 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
O1 Zn1 O2 72.87(9) ? ? ? yes
O1 Zn1 O4 95.6(1) ? ? ? yes
O1 Zn1 N3 146.8(1) ? ? ? yes
O1 Zn1 N4 85.2(1) ? ? ? yes
O2 Zn1 O4 99.79(10) ? ? ? yes
O2 Zn1 N3 86.3(1) ? ? ? yes
O2 Zn1 N4 142.7(1) ? ? ? yes
O4 Zn1 N3 113.6(1) ? ? ? yes
O4 Zn1 N4 112.3(1) ? ? ? yes
N3 Zn1 N4 97.2(1) ? ? ? yes
O1 Co1 O2 81.6(1) ? ? ? yes
O1 Co1 O3 91.2(1) ? ? ? yes
O1 Co1 N1 94.7(1) ? ? ? yes
O1 Co1 N2 167.7(1) ? ? ? yes
O2 Co1 O3 93.0(1) ? ? ? yes
O2 Co1 N1 171.6(1) ? ? ? yes
O2 Co1 N2 94.1(1) ? ? ? yes
O3 Co1 N1 94.5(1) ? ? ? yes
O3 Co1 N2 100.6(1) ? ? ? yes
N1 Co1 N2 88.0(2) ? ? ? yes
O5 Cl1 O6 108.4(2) ? ? ? yes
O5 Cl1 O7 110.3(2) ? ? ? yes
O5 Cl1 O8 107.7(2) ? ? ? yes
O6 Cl1 O7 110.0(2) ? ? ? yes
O6 Cl1 O8 109.9(2) ? ? ? yes
O7 Cl1 O8 110.5(2) ? ? ? yes
Zn1 O1 Co1 97.0(1) ? ? ? yes
Zn1 O1 C5 129.2(2) ? ? ? yes
Co1 O1 C5 127.4(3) ? ? ? yes
Zn1 O2 Co1 97.1(1) ? ? ? yes
Zn1 O2 C18 129.7(2) ? ? ? yes
Co1 O2 C18 128.5(2) ? ? ? yes
Co1 O3 C24 129.5(3) ? ? ? yes
Zn1 O4 C24 124.8(3) ? ? ? yes
Co1 N1 C8 126.8(3) ? ? ? yes
Co1 N1 C9 113.4(3) ? ? ? yes
C8 N1 C9 119.8(4) ? ? ? yes
Co1 N2 C10 113.1(3) ? ? ? yes
Co1 N2 C11 126.0(3) ? ? ? yes
C10 N2 C11 120.4(4) ? ? ? yes
Zn1 N3 C19 126.7(3) ? ? ? yes
Zn1 N3 C20 117.3(3) ? ? ? yes
C19 N3 C20 116.0(4) ? ? ? yes
Zn1 N4 C22 118.4(3) ? ? ? yes
Zn1 N4 C23 124.7(3) ? ? ? yes
C22 N4 C23 116.9(4) ? ? ? yes
C1 C2 C3 121.4(5) ? ? ? yes
C1 C2 C7 121.1(5) ? ? ? yes
C3 C2 C7 117.5(4) ? ? ? yes
C2 C3 C4 122.8(5) ? ? ? yes
C3 C4 C5 118.9(4) ? ? ? yes
C3 C4 C8 117.7(4) ? ? ? yes
C5 C4 C8 123.4(4) ? ? ? yes
O1 C5 C4 122.0(4) ? ? ? yes
O1 C5 C6 119.0(4) ? ? ? yes
C4 C5 C6 118.9(4) ? ? ? yes
C5 C6 C7 119.2(4) ? ? ? yes
C5 C6 C23 123.8(4) ? ? ? yes
C7 C6 C23 117.0(4) ? ? ? yes
C2 C7 C6 122.7(5) ? ? ? yes
N1 C8 C4 125.2(4) ? ? ? yes
N1 C9 C10 110.4(4) ? ? ? yes
N2 C10 C9 111.6(4) ? ? ? yes
N2 C11 C12 126.2(4) ? ? ? yes
C11 C12 C13 118.0(4) ? ? ? yes
C11 C12 C18 123.1(4) ? ? ? yes
C13 C12 C18 118.9(4) ? ? ? yes
C12 C13 C14 123.1(4) ? ? ? yes
C13 C14 C15 121.6(4) ? ? ? yes
C13 C14 C16 117.2(4) ? ? ? yes
C15 C14 C16 121.1(4) ? ? ? yes
C14 C16 C17 123.0(4) ? ? ? yes
C16 C17 C18 119.5(4) ? ? ? yes
C16 C17 C19 116.6(4) ? ? ? yes
C18 C17 C19 123.9(4) ? ? ? yes
O2 C18 C12 121.5(4) ? ? ? yes
O2 C18 C17 120.1(3) ? ? ? yes
C12 C18 C17 118.3(4) ? ? ? yes
N3 C19 C17 128.4(4) ? ? ? yes
N3 C20 C21 111.9(4) ? ? ? yes
C20 C21 C22 114.9(4) ? ? ? yes
N4 C22 C21 114.3(4) ? ? ? yes
N4 C23 C6 129.4(4) ? ? ? yes
O3 C24 O4 126.2(4) ? ? ? yes
O3 C24 C25 118.3(4) ? ? ? yes
O4 C24 C25 115.5(4) ? ? ? 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
Zn1 O1 2.084(3) ? ? yes
Zn1 O2 2.089(3) ? ? yes
Zn1 O4 1.969(3) ? ? yes
Zn1 N3 2.025(3) ? ? yes
Zn1 N4 2.072(3) ? ? yes
Co1 O1 1.901(2) ? ? yes
Co1 O2 1.893(2) ? ? yes
Co1 O3 2.142(3) ? ? yes
Co1 N1 1.854(3) ? ? yes
Co1 N2 1.878(3) ? ? yes
Cl1 O5 1.419(3) ? ? yes
Cl1 O6 1.397(3) ? ? yes
Cl1 O7 1.411(3) ? ? yes
Cl1 O8 1.400(3) ? ? yes
O1 C5 1.321(4) ? ? yes
O2 C18 1.319(4) ? ? yes
O3 C24 1.241(4) ? ? yes
O4 C24 1.275(4) ? ? yes
N1 C8 1.278(5) ? ? yes
N1 C9 1.490(5) ? ? yes
N2 C10 1.474(5) ? ? yes
N2 C11 1.283(5) ? ? yes
N3 C19 1.282(4) ? ? yes
N3 C20 1.479(4) ? ? yes
N4 C22 1.474(5) ? ? yes
N4 C23 1.285(5) ? ? yes
C1 C2 1.505(6) ? ? yes
C2 C3 1.378(6) ? ? yes
C2 C7 1.371(6) ? ? yes
C3 C4 1.403(5) ? ? yes
C4 C5 1.409(5) ? ? yes
C4 C8 1.453(6) ? ? yes
C5 C6 1.408(5) ? ? yes
C6 C7 1.402(6) ? ? yes
C6 C23 1.437(6) ? ? yes
C9 C10 1.486(7) ? ? yes
C11 C12 1.439(5) ? ? yes
C12 C13 1.399(5) ? ? yes
C12 C18 1.420(5) ? ? yes
C13 C14 1.375(5) ? ? yes
C14 C15 1.502(5) ? ? yes
C14 C16 1.375(5) ? ? yes
C16 C17 1.396(5) ? ? yes
C17 C18 1.407(5) ? ? yes
C17 C19 1.449(5) ? ? yes
C20 C21 1.495(6) ? ? yes
C21 C22 1.494(6) ? ? yes
C24 C25 1.516(5) ? ? yes
