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#$Date: 2018-08-25 23:35:37 +0300 (Sat, 25 Aug 2018) $
#$Revision: 210140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301054.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_4301054
loop_
_publ_author_name
'Matsunaga, Yuki'
'Fujisawa, Kiyoshi'
'Ibi, Naoko'
'Miyashita, Yoshitaro'
'Okamoto, Ken-ichi'
_publ_section_title
;
 Structural and Spectroscopic Characterization of First-Row
 Transition Metal(II) Substituted Blue Copper Model Complexes
 with Hydrotris(pyrazolyl)borate+
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_paper_doi               10.1021/ic049814x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C33 H46 B F5 N6 S Zn '
_chemical_formula_sum            'C33 H46 B F5 N6 S Zn'
_chemical_formula_weight         730.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.020(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.983(10)
_cell_length_b                   16.105(11)
_cell_length_c                   18.54(1)
_cell_measurement_temperature    212.1
_cell_volume                     3814.3(47)
_exptl_crystal_density_diffrn    1.271
_cod_duplicate_entry             4308436
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C33 H46 B F5 N6 S Zn '
_cod_database_code               4301054
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67210(6) 0.44527(5) 0.87406(4) 0.0301(2) Uani 1.00 1 d . . .
S1 S 0.6398(2) 0.56415(13) 0.80467(13) 0.0616(6) Uani 1.00 1 d . . .
F41 F 0.5168(4) 0.4148(3) 0.7115(4) 0.090(2) Uani 1.00 1 d . . .
F42 F 0.3197(4) 0.4093(5) 0.6071(3) 0.112(2) Uani 1.00 1 d . . .
F43 F 0.2035(5) 0.5489(5) 0.5680(5) 0.174(3) Uani 1.00 1 d . . .
F44 F 0.2851(6) 0.6939(4) 0.6424(6) 0.188(4) Uani 1.00 1 d . . .
F45 F 0.4859(5) 0.7001(3) 0.7495(4) 0.100(2) Uani 1.00 1 d . . .
N21 N 0.7862(4) 0.4543(3) 0.9851(3) 0.032(2) Uani 1.00 1 d . . .
N22 N 0.8020(4) 0.3807(3) 1.0272(3) 0.032(2) Uani 1.00 1 d . . .
N31 N 0.7377(4) 0.3413(3) 0.8527(3) 0.029(2) Uani 1.00 1 d . . .
N32 N 0.7621(4) 0.2835(3) 0.9115(3) 0.030(2) Uani 1.00 1 d . . .
N11 N 0.5740(4) 0.3830(3) 0.9101(3) 0.033(2) Uani 1.00 1 d . . .
N12 N 0.6211(4) 0.3173(3) 0.9595(3) 0.033(2) Uani 1.00 1 d . . .
C21 C 0.813(2) 0.6576(7) 1.0357(11) 0.266(11) Uani 1.00 1 d . . .
C22 C 0.9585(11) 0.6204(7) 1.0109(12) 0.214(9) Uani 1.00 1 d . . .
C23 C 0.8533(6) 0.5964(5) 1.0025(5) 0.050(2) Uani 1.00 1 d . . .
C24 C 0.8487(5) 0.5103(5) 1.0326(4) 0.042(2) Uani 1.00 1 d . . .
C25 C 0.9060(6) 0.4758(4) 1.1066(4) 0.046(2) Uani 1.00 1 d . . .
C26 C 0.8742(5) 0.3932(4) 1.1022(4) 0.040(2) Uani 1.00 1 d . . .
C27 C 0.9122(7) 0.3271(5) 1.1644(4) 0.058(3) Uani 1.00 1 d . . .
C28 C 0.8391(9) 0.3186(7) 1.2052(6) 0.111(5) Uani 1.00 1 d . . .
C29 C 1.0223(7) 0.3400(7) 1.2208(6) 0.109(4) Uani 1.00 1 d . . .
C31 C 0.7157(8) 0.3079(6) 0.6529(5) 0.092(4) Uani 1.00 1 d . . .
C32 C 0.8589(7) 0.3994(6) 0.7362(5) 0.084(4) Uani 1.00 1 d . . .
C33 C 0.7552(5) 0.3590(4) 0.7250(4) 0.036(2) Uani 1.00 1 d . . .
C34 C 0.7673(5) 0.3108(4) 0.7980(4) 0.032(2) Uani 1.00 1 d . . .
C35 C 0.8099(5) 0.2329(4) 0.8214(4) 0.041(2) Uani 1.00 1 d . . .
C36 C 0.8070(5) 0.2168(4) 0.8931(4) 0.034(2) Uani 1.00 1 d . . .
C37 C 0.8428(6) 0.1412(4) 0.9436(4) 0.047(2) Uani 1.00 1 d . . .
C39 C 0.7981(9) 0.0639(5) 0.8982(6) 0.106(4) Uani 1.00 1 d . . .
C38 C 0.9611(7) 0.1355(6) 0.9806(7) 0.116(4) Uani 1.00 1 d . . .
C11 C 0.2958(6) 0.4140(6) 0.7946(5) 0.080(3) Uani 1.00 1 d . . .
C12 C 0.3831(8) 0.5150(6) 0.9033(6) 0.104(4) Uani 1.00 1 d . . .
C13 C 0.3997(5) 0.4489(5) 0.8505(4) 0.048(2) Uani 1.00 1 d . . .
C14 C 0.4732(5) 0.3824(4) 0.8991(4) 0.037(2) Uani 1.00 1 d . . .
C15 C 0.4555(6) 0.3175(5) 0.9398(4) 0.050(3) Uani 1.00 1 d . . .
C16 C 0.5487(5) 0.2764(4) 0.9770(4) 0.041(2) Uani 1.00 1 d . . .
C17 C 0.5711(7) 0.1995(5) 1.0263(6) 0.066(3) Uani 1.00 1 d . . .
C18 C 0.5516(9) 0.1224(6) 0.9723(7) 0.114(5) Uani 1.00 1 d . . .
C19 C 0.5094(10) 0.1945(8) 1.0761(7) 0.142(6) Uani 1.00 1 d . . .
C40 C 0.5117(5) 0.5594(5) 0.7339(4) 0.042(2) Uani 1.00 1 d . . .
C41 C 0.4647(6) 0.4865(5) 0.6940(5) 0.050(3) Uani 1.00 1 d . . .
C42 C 0.3611(8) 0.4834(8) 0.6393(5) 0.075(4) Uani 1.00 1 d . . .
C43 C 0.3015(7) 0.5511(9) 0.6195(7) 0.096(4) Uani 1.00 1 d . . .
C44 C 0.3413(9) 0.6246(7) 0.6562(7) 0.088(4) Uani 1.00 1 d . . .
C45 C 0.4490(9) 0.6281(6) 0.7143(6) 0.070(4) Uani 1.00 1 d . . .
B1 B 0.7394(6) 0.3016(4) 0.9857(4) 0.029(2) Uani 1.00 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 S1 2.248(2) yes . .
Zn1 N21 2.032(4) yes . .
Zn1 N31 2.024(6) yes . .
Zn1 N11 2.019(6) yes . .
S1 C40 1.739(6) yes . .
F41 C41 1.33(1) yes . .
F42 C42 1.35(1) yes . .
F43 C43 1.31(1) yes . .
F44 C44 1.33(1) yes . .
F45 C45 1.33(1) yes . .
N21 N22 1.387(7) yes . .
N21 C24 1.315(8) yes . .
N22 C26 1.360(8) yes . .
N22 B1 1.559(8) yes . .
N31 N32 1.368(7) yes . .
N31 C34 1.34(1) yes . .
N32 C36 1.357(9) yes . .
N32 B1 1.56(1) yes . .
N11 N12 1.379(7) yes . .
N11 C14 1.340(9) yes . .
N12 C16 1.35(1) yes . .
N12 B1 1.543(9) yes . .
C21 C23 1.40(2) yes . .
C22 C23 1.47(2) yes . .
C23 C24 1.50(1) yes . .
C24 C25 1.392(9) yes . .
C25 C26 1.39(1) yes . .
C26 C27 1.50(1) yes . .
C27 C28 1.51(2) yes . .
C27 C29 1.48(1) yes . .
C31 C33 1.47(1) yes . .
C32 C33 1.52(1) yes . .
C33 C34 1.51(1) yes . .
C34 C35 1.381(9) yes . .
C35 C36 1.37(1) yes . .
C36 C37 1.492(9) yes . .
C37 C39 1.49(1) yes . .
C37 C38 1.51(1) yes . .
C11 C13 1.51(1) yes . .
C12 C13 1.53(1) yes . .
C13 C14 1.504(9) yes . .
C14 C15 1.37(1) yes . .
C15 C16 1.37(1) yes . .
C16 C17 1.49(1) yes . .
C17 C18 1.55(1) yes . .
C17 C19 1.50(2) yes . .
C40 C41 1.40(1) yes . .
C40 C45 1.37(1) yes . .
C41 C42 1.39(1) yes . .
C42 C43 1.33(2) yes . .
C43 C44 1.37(2) yes . .
C44 C45 1.45(1) yes . .
