#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/19/7011938.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_7011938
loop_
_publ_author_name
'Yang, De-xi'
'Li, Shu-an'
'Li, Dong-feng'
'Xia, Jiang'
'Yu, Kai-bei'
'Tang, Wen-xia'
_publ_section_title
;
 Synthesis and properties of a dizinc complex of a novel macrocyclic
 ligand with two alcohol-pendants: a model for alkaline phosphatase
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4042
_journal_paper_doi               10.1039/b206033g
_journal_year                    2002
_chemical_formula_sum            'C28 H48 Br2 N6 O4 Zn2'
_chemical_formula_weight         823.28
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.149(2)
_cell_length_b                   8.3650(10)
_cell_length_c                   21.169(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.48
_cell_measurement_theta_min      2.96
_cell_volume                     3213.8(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3520
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        3.55
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_T_max  0.5037
_exptl_absorpt_correction_T_min  0.3178
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00217(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0354P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                1797
_reflns_number_total             2814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206033g.txt
_cod_data_source_block           Zn2L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7011938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.46945(3) 0.03376(6) 0.56621(2) 0.02443(15) Uani 1 1 d . . .
Br Br 0.15802(3) 0.23008(6) 0.67475(3) 0.05098(19) Uani 1 1 d . . .
O1 O 0.53103(14) 0.1386(3) 0.49762(12) 0.0280(7) Uani 1 1 d . . .
O2W O 0.32243(18) 0.0921(4) 0.73059(16) 0.0600(10) Uani 1 1 d . . .
N1 N 0.50154(18) 0.2600(4) 0.61454(15) 0.0288(9) Uani 1 1 d . . .
N2 N 0.50513(18) -0.0717(4) 0.65194(15) 0.0280(9) Uani 1 1 d . . .
H2 H 0.4642 -0.1197 0.6679 0.034 Uiso 1 1 calc R . .
N3 N 0.36281(18) 0.1199(5) 0.58646(16) 0.0325(9) Uani 1 1 d . . .
H3 H 0.3534 0.0825 0.6260 0.039 Uiso 1 1 calc R . .
C1 C 0.5511(2) 0.2079(5) 0.6658(2) 0.0327(11) Uani 1 1 d . . .
H1A H 0.5556 0.2928 0.6967 0.039 Uiso 1 1 calc R . .
H1B H 0.5997 0.1870 0.6486 0.039 Uiso 1 1 calc R . .
C2 C 0.5224(3) 0.0581(5) 0.69790(19) 0.0371(12) Uani 1 1 d . . .
H2A H 0.5591 0.0198 0.7276 0.045 Uiso 1 1 calc R . .
H2B H 0.4783 0.0843 0.7215 0.045 Uiso 1 1 calc R . .
C3 C 0.5388(2) 0.3597(5) 0.5675(2) 0.0339(11) Uani 1 1 d . . .
H3A H 0.5737 0.4294 0.5885 0.041 Uiso 1 1 calc R . .
H3B H 0.5027 0.4262 0.5461 0.041 Uiso 1 1 calc R . .
C4 C 0.5792(2) 0.2573(5) 0.5189(2) 0.0304(11) Uani 1 1 d . . .
H4A H 0.5951 0.3230 0.4837 0.037 Uiso 1 1 calc R . .
H4B H 0.6224 0.2088 0.5379 0.037 Uiso 1 1 calc R . .
C5 C 0.4327(2) 0.3323(6) 0.6384(2) 0.0353(12) Uani 1 1 d . . .
H5A H 0.4390 0.4471 0.6418 0.042 Uiso 1 1 calc R . .
H5B H 0.4223 0.2909 0.6803 0.042 Uiso 1 1 calc R . .
C6 C 0.3685(2) 0.2961(6) 0.5950(2) 0.0374(12) Uani 1 1 d . . .
H6A H 0.3233 0.3372 0.6132 0.045 Uiso 1 1 calc R . .
H6B H 0.3761 0.3474 0.5544 0.045 Uiso 1 1 calc R . .
C7 C 0.2980(2) 0.0670(6) 0.54886(19) 0.0343(12) Uani 1 1 d . . .
H7A H 0.2553 0.1269 0.5631 0.041 Uiso 1 1 calc R . .
H7B H 0.2888 -0.0447 0.5584 0.041 Uiso 1 1 calc R . .
C8 C 0.3033(2) 0.0844(5) 0.47849(19) 0.0259(10) Uani 1 1 d . . .
C9 C 0.2446(2) 0.0296(6) 0.4421(2) 0.0396(12) Uani 1 1 d . . .
H9 H 0.2031 -0.0108 0.4623 0.047 Uiso 1 1 calc R . .
C10 C 0.2462(3) 0.0335(6) 0.3783(2) 0.0449(13) Uani 1 1 d . . .
H10 H 0.2060 -0.0030 0.3552 0.054 Uiso 1 1 calc R . .
C11 C 0.3082(2) 0.0922(6) 0.3472(2) 0.0396(12) Uani 1 1 d . . .
H11 H 0.3094 0.0947 0.3033 0.048 Uiso 1 1 calc R . .
C12 C 0.3682(2) 0.1469(5) 0.3817(2) 0.0282(11) Uani 1 1 d . . .
C13 C 0.3639(2) 0.1441(5) 0.44649(19) 0.0273(11) Uani 1 1 d . . .
H13 H 0.4033 0.1838 0.4698 0.033 Uiso 1 1 calc R . .
C14 C 0.4387(2) 0.2016(5) 0.3507(2) 0.0305(11) Uani 1 1 d . . .
H14A H 0.4280 0.2377 0.3081 0.037 Uiso 1 1 calc R . .
H14B H 0.4586 0.2915 0.3741 0.037 Uiso 1 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn O1 80.12(12) 5_656 . ?
O1 Zn N3 112.60(13) 5_656 . ?
O1 Zn N3 120.18(13) . . ?
O1 Zn N2 106.46(12) 5_656 . ?
O1 Zn N2 128.58(12) . . ?
N3 Zn N2 104.39(13) . . ?
O1 Zn N1 159.16(12) 5_656 . ?
O1 Zn N1 79.51(11) . . ?
N3 Zn N1 81.74(13) . . ?
N2 Zn N1 83.14(13) . . ?
O1 Zn Zn 40.73(8) 5_656 5_656 ?
O1 Zn Zn 39.39(7) . 5_656 ?
N3 Zn Zn 125.49(10) . 5_656 ?
N2 Zn Zn 126.55(9) . 5_656 ?
N1 Zn Zn 118.78(9) . 5_656 ?
C4 O1 Zn 137.8(2) . 5_656 ?
C4 O1 Zn 114.9(2) . . ?
Zn O1 Zn 99.88(12) 5_656 . ?
C3 N1 C1 112.8(3) . . ?
C3 N1 C5 113.0(3) . . ?
C1 N1 C5 112.6(3) . . ?
C3 N1 Zn 107.0(2) . . ?
C1 N1 Zn 104.2(3) . . ?
C5 N1 Zn 106.5(3) . . ?
C14 N2 C2 114.3(3) 5_656 . ?
C14 N2 Zn 118.7(3) 5_656 . ?
C2 N2 Zn 108.7(2) . . ?
C7 N3 C6 114.5(3) . . ?
C7 N3 Zn 121.0(3) . . ?
C6 N3 Zn 107.4(3) . . ?
N1 C1 C2 111.4(3) . . ?
N2 C2 C1 112.4(3) . . ?
N1 C3 C4 111.2(3) . . ?
O1 C4 C3 108.3(3) . . ?
N1 C5 C6 111.2(3) . . ?
N3 C6 C5 109.0(4) . . ?
N3 C7 C8 116.8(4) . . ?
C13 C8 C9 117.1(4) . . ?
C13 C8 C7 124.9(4) . . ?
C9 C8 C7 117.9(4) . . ?
C10 C9 C8 121.9(4) . . ?
C9 C10 C11 119.9(5) . . ?
C12 C11 C10 120.1(4) . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 C14 119.2(4) . . ?
C11 C12 C14 122.4(4) . . ?
C12 C13 C8 122.7(4) . . ?
N2 C14 C12 112.0(3) 5_656 . ?
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
Zn O1 1.976(3) 5_656 ?
Zn O1 2.031(3) . ?
Zn N3 2.109(3) . ?
Zn N2 2.119(3) . ?
Zn N1 2.229(3) . ?
Zn Zn 3.0669(10) 5_656 ?
O1 C4 1.397(5) . ?
O1 Zn 1.976(3) 5_656 ?
N1 C3 1.464(5) . ?
N1 C1 1.475(5) . ?
N1 C5 1.477(5) . ?
N2 C14 1.491(5) 5_656 ?
N2 C2 1.491(5) . ?
N3 C7 1.488(5) . ?
N3 C6 1.489(6) . ?
C1 C2 1.517(6) . ?
C3 C4 1.527(6) . ?
C5 C6 1.515(6) . ?
C7 C8 1.500(5) . ?
C8 C13 1.385(5) . ?
C8 C9 1.392(6) . ?
C9 C10 1.351(5) . ?
C10 C11 1.393(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.375(6) . ?
C12 C14 1.508(6) . ?
C14 N2 1.491(5) 5_656 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn O1 C4 -155.6(3) 5_656 . . . ?
N3 Zn O1 C4 94.0(3) . . . . ?
N2 Zn O1 C4 -52.3(3) . . . . ?
N1 Zn O1 C4 20.0(3) . . . . ?
Zn Zn O1 C4 -155.6(3) 5_656 . . . ?
O1 Zn O1 Zn 0.0 5_656 . . 5_656 ?
N3 Zn O1 Zn -110.48(15) . . . 5_656 ?
N2 Zn O1 Zn 103.23(15) . . . 5_656 ?
N1 Zn O1 Zn 175.58(14) . . . 5_656 ?
O1 Zn N1 C3 19.6(5) 5_656 . . . ?
O1 Zn N1 C3 7.3(3) . . . . ?
N3 Zn N1 C3 -115.6(3) . . . . ?
N2 Zn N1 C3 138.7(3) . . . . ?
Zn Zn N1 C3 10.5(3) 5_656 . . . ?
O1 Zn N1 C1 -100.0(4) 5_656 . . . ?
O1 Zn N1 C1 -112.4(3) . . . . ?
N3 Zn N1 C1 124.7(3) . . . . ?
N2 Zn N1 C1 19.0(2) . . . . ?
Zn Zn N1 C1 -109.2(2) 5_656 . . . ?
O1 Zn N1 C5 140.7(3) 5_656 . . . ?
O1 Zn N1 C5 128.4(3) . . . . ?
N3 Zn N1 C5 5.4(3) . . . . ?
N2 Zn N1 C5 -100.3(3) . . . . ?
Zn Zn N1 C5 131.6(2) 5_656 . . . ?
O1 Zn N2 C14 34.9(3) 5_656 . . 5_656 ?
O1 Zn N2 C14 -55.5(3) . . . 5_656 ?
N3 Zn N2 C14 154.2(3) . . . 5_656 ?
N1 Zn N2 C14 -126.2(3) . . . 5_656 ?
Zn Zn N2 C14 -5.2(3) 5_656 . . 5_656 ?
O1 Zn N2 C2 167.7(2) 5_656 . . . ?
O1 Zn N2 C2 77.3(3) . . . . ?
N3 Zn N2 C2 -73.0(3) . . . . ?
N1 Zn N2 C2 6.6(3) . . . . ?
Zn Zn N2 C2 127.5(2) 5_656 . . . ?
O1 Zn N3 C7 -7.6(4) 5_656 . . . ?
O1 Zn N3 C7 84.0(3) . . . . ?
N2 Zn N3 C7 -122.6(3) . . . . ?
N1 Zn N3 C7 156.7(3) . . . . ?
Zn Zn N3 C7 37.1(4) 5_656 . . . ?
O1 Zn N3 C6 -141.7(3) 5_656 . . . ?
O1 Zn N3 C6 -50.1(3) . . . . ?
N2 Zn N3 C6 103.3(3) . . . . ?
N1 Zn N3 C6 22.6(3) . . . . ?
Zn Zn N3 C6 -97.0(3) 5_656 . . . ?
C3 N1 C1 C2 -157.3(4) . . . . ?
C5 N1 C1 C2 73.4(4) . . . . ?
Zn N1 C1 C2 -41.6(4) . . . . ?
C14 N2 C2 C1 103.3(4) 5_656 . . . ?
Zn N2 C2 C1 -31.8(4) . . . . ?
N1 C1 C2 N2 51.8(5) . . . . ?
C1 N1 C3 C4 83.1(4) . . . . ?
C5 N1 C3 C4 -147.8(3) . . . . ?
Zn N1 C3 C4 -30.9(4) . . . . ?
Zn O1 C4 C3 175.1(3) 5_656 . . . ?
Zn O1 C4 C3 -42.3(4) . . . . ?
N1 C3 C4 O1 48.4(5) . . . . ?
C3 N1 C5 C6 84.3(5) . . . . ?
C1 N1 C5 C6 -146.5(4) . . . . ?
Zn N1 C5 C6 -32.8(4) . . . . ?
C7 N3 C6 C5 175.2(3) . . . . ?
Zn N3 C6 C5 -47.3(4) . . . . ?
N1 C5 C6 N3 55.0(5) . . . . ?
C6 N3 C7 C8 78.1(5) . . . . ?
Zn N3 C7 C8 -53.0(5) . . . . ?
N3 C7 C8 C13 0.7(7) . . . . ?
N3 C7 C8 C9 177.4(4) . . . . ?
C13 C8 C9 C10 0.2(7) . . . . ?
C7 C8 C9 C10 -176.8(5) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C10 C11 C12 C14 175.9(4) . . . . ?
C11 C12 C13 C8 2.1(7) . . . . ?
C14 C12 C13 C8 -175.1(4) . . . . ?
C9 C8 C13 C12 -1.6(6) . . . . ?
C7 C8 C13 C12 175.2(4) . . . . ?
C13 C12 C14 N2 81.5(5) . . . 5_656 ?
C11 C12 C14 N2 -95.5(5) . . . 5_656 ?
