#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/51/1515193.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_1515193
loop_
_publ_author_name
'Sattler, Wesley'
'Parkin, Gerard'
_publ_section_title
;
 Structural characterization of zinc bicarbonate compounds relevant to the
 mechanism of action of carbonic anhydrase
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2015
_journal_paper_doi               10.1039/c2sc20167d
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C44 H38 N6 O2 S6 Zn2'
_chemical_formula_weight         1005.90
_chemical_name_systematic
;
?
;
_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                112.044(3)
_cell_angle_beta                 95.622(3)
_cell_angle_gamma                104.585(3)
_cell_formula_units_Z            2
_cell_length_a                   12.575(2)
_cell_length_b                   13.205(3)
_cell_length_c                   14.031(3)
_cell_measurement_reflns_used    5555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.35
_cell_volume                     2041.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12639
_diffrn_reflns_theta_full        30.74
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The unit cell contains 4 benzene molecules which have been treated as a
diffuse cotribution to the overall scattering without specific atom positions
by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         12639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0132P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                6248
_reflns_number_total             12639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20167d.txt
_cod_data_source_block           finalp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2041.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515193
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.04674(4) 0.59673(4) 0.11403(3) 0.02862(12) Uani 1 1 d .
Zn2 Zn 0.12586(3) 0.03977(3) 0.05023(3) 0.02296(11) Uani 1 1 d .
S1 S 0.12378(8) 0.86453(8) 0.28452(7) 0.0307(2) Uani 1 1 d .
S2 S -0.01808(8) 0.69456(8) 0.34369(7) 0.0304(2) Uani 1 1 d .
S3 S -0.11314(8) 0.74657(8) 0.17235(7) 0.0288(2) Uani 1 1 d .
S4 S 0.36218(7) 0.20356(8) 0.22006(7) 0.0268(2) Uani 1 1 d .
S5 S 0.38101(7) 0.08621(8) 0.00324(7) 0.0275(2) Uani 1 1 d .
S6 S 0.27451(7) 0.27130(8) 0.05823(7) 0.0253(2) Uani 1 1 d .
N1 N 0.1902(2) 0.7242(3) 0.1240(2) 0.0283(7) Uani 1 1 d .
N2 N 0.0749(3) 0.5379(2) 0.2325(2) 0.0300(7) Uani 1 1 d .
N3 N -0.1043(2) 0.8914(2) 0.3679(2) 0.0275(7) Uani 1 1 d .
N4 N 0.1445(2) 0.1202(2) 0.2174(2) 0.0264(7) Uani 1 1 d .
N5 N 0.1885(2) -0.0881(2) -0.0522(2) 0.0257(7) Uani 1 1 d .
N6 N 0.5002(2) 0.3574(2) 0.1205(2) 0.0308(8) Uani 1 1 d .
O1 O 0.0859(2) 0.4685(2) 0.0007(2) 0.0397(8) Uani 1 1 d .
H1 H 0.133(3) 0.440(3) -0.005(3) 0.048 Uiso 1 1 d .
O2 O -0.0216(2) -0.0811(2) 0.0298(2) 0.0281(6) Uani 1 1 d .
H2 H -0.034(3) -0.111(3) 0.064(3) 0.034 Uiso 1 1 d .
C1 C 0.0075(3) 0.7355(3) 0.2377(3) 0.0241(8) Uani 1 1 d .
C2 C 0.2980(3) 0.1564(3) 0.0849(2) 0.0217(8) Uani 1 1 d .
C11 C 0.2146(3) 0.8307(3) 0.1997(3) 0.0257(8) Uani 1 1 d .
C12 C 0.3110(3) 0.9165(3) 0.2140(3) 0.0382(10) Uani 1 1 d .
H12A H 0.3263 0.9914 0.2681 0.046 Uiso 1 1 calc R
C13 C 0.3845(3) 0.8933(4) 0.1498(4) 0.0468(12) Uani 1 1 d .
H13A H 0.4516 0.9521 0.1593 0.056 Uiso 1 1 calc R
C14 C 0.3614(3) 0.7841(4) 0.0707(3) 0.0396(11) Uani 1 1 d .
H14A H 0.4119 0.7662 0.0255 0.048 Uiso 1 1 calc R
C15 C 0.2633(3) 0.7029(3) 0.0601(3) 0.0342(10) Uani 1 1 d .
H15A H 0.2457 0.6281 0.0053 0.041 Uiso 1 1 calc R
C21 C 0.0458(3) 0.5865(3) 0.3238(3) 0.0279(9) Uani 1 1 d .
C22 C 0.0653(3) 0.5550(3) 0.4070(3) 0.0364(10) Uani 1 1 d .
H22A H 0.0433 0.5901 0.4712 0.044 Uiso 1 1 calc R
C23 C 0.1171(3) 0.4719(4) 0.3938(4) 0.0472(12) Uani 1 1 d .
H23A H 0.1312 0.4493 0.4493 0.057 Uiso 1 1 calc R
C24 C 0.1486(4) 0.4215(3) 0.3006(4) 0.0438(11) Uani 1 1 d .
H24A H 0.1849 0.3645 0.2907 0.053 Uiso 1 1 calc R
C25 C 0.1256(3) 0.4566(3) 0.2222(3) 0.0391(11) Uani 1 1 d .
H25A H 0.1465 0.4217 0.1574 0.047 Uiso 1 1 calc R
C31 C -0.1547(3) 0.8520(3) 0.2687(3) 0.0266(8) Uani 1 1 d .
C32 C -0.2412(4) 0.8865(4) 0.2353(3) 0.0624(15) Uani 1 1 d .
H32A H -0.2758 0.8561 0.1629 0.075 Uiso 1 1 calc R
C33 C -0.2755(4) 0.9671(5) 0.3115(4) 0.088(2) Uani 1 1 d .
H33A H -0.3348 0.9927 0.2919 0.106 Uiso 1 1 calc R
C34 C -0.2230(4) 1.0093(4) 0.4148(3) 0.0551(14) Uani 1 1 d .
H34A H -0.2440 1.0655 0.4682 0.066 Uiso 1 1 calc R
C35 C -0.1396(3) 0.9682(3) 0.4390(3) 0.0331(9) Uani 1 1 d .
H35A H -0.1045 0.9962 0.5110 0.040 Uiso 1 1 calc R
C41 C 0.2464(3) 0.1801(3) 0.2778(3) 0.0251(8) Uani 1 1 d .
C42 C 0.2648(3) 0.2293(3) 0.3869(3) 0.0356(10) Uani 1 1 d .
H42A H 0.3390 0.2702 0.4282 0.043 Uiso 1 1 calc R
C43 C 0.1748(4) 0.2181(3) 0.4344(3) 0.0380(10) Uani 1 1 d .
H43A H 0.1855 0.2505 0.5089 0.046 Uiso 1 1 calc R
C44 C 0.0674(4) 0.1583(3) 0.3710(3) 0.0380(10) Uani 1 1 d .
H44A H 0.0033 0.1512 0.4015 0.046 Uiso 1 1 calc R
C45 C 0.0559(3) 0.1103(3) 0.2648(3) 0.0308(9) Uani 1 1 d .
H45A H -0.0173 0.0680 0.2220 0.037 Uiso 1 1 calc R
C51 C 0.2915(3) -0.0553(3) -0.0682(3) 0.0256(8) Uani 1 1 d .
C52 C 0.3335(3) -0.1315(3) -0.1416(3) 0.0308(9) Uani 1 1 d .
H52A H 0.4081 -0.1074 -0.1510 0.037 Uiso 1 1 calc R
C53 C 0.2643(3) -0.2423(3) -0.2000(3) 0.0368(10) Uani 1 1 d .
H53A H 0.2904 -0.2952 -0.2517 0.044 Uiso 1 1 calc R
C54 C 0.1576(3) -0.2769(3) -0.1841(3) 0.0429(11) Uani 1 1 d .
H54A H 0.1091 -0.3533 -0.2241 0.051 Uiso 1 1 calc R
C55 C 0.1229(3) -0.1974(3) -0.1083(3) 0.0383(10) Uani 1 1 d .
H55A H 0.0500 -0.2209 -0.0954 0.046 Uiso 1 1 calc R
C61 C 0.4054(3) 0.3802(3) 0.0986(3) 0.0279(9) Uani 1 1 d .
C62 C 0.4052(4) 0.4874(3) 0.1062(3) 0.0424(11) Uani 1 1 d .
H62A H 0.3363 0.5012 0.0908 0.051 Uiso 1 1 calc R
C63 C 0.5045(4) 0.5733(4) 0.1360(4) 0.0575(14) Uani 1 1 d .
H63A H 0.5054 0.6469 0.1399 0.069 Uiso 1 1 calc R
C64 C 0.6039(4) 0.5534(4) 0.1605(3) 0.0495(12) Uani 1 1 d .
H64A H 0.6742 0.6124 0.1831 0.059 Uiso 1 1 calc R
C65 C 0.5967(3) 0.4440(3) 0.1508(3) 0.0408(11) Uani 1 1 d .
H65A H 0.6648 0.4290 0.1667 0.049 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'
S S 0.1246 0.1234 '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
O1 Zn1 O1 77.41(12) 2_565 .
O1 Zn1 N1 122.91(12) 2_565 .
O1 Zn1 N1 93.43(11) . .
O1 Zn1 N2 126.30(12) 2_565 .
O1 Zn1 N2 94.48(12) . .
N1 Zn1 N2 110.40(11) . .
O1 Zn1 C1 103.59(12) 2_565 .
O1 Zn1 C1 179.00(12) . .
N1 Zn1 C1 86.01(12) . .
N2 Zn1 C1 84.95(12) . .
O1 Zn1 Zn1 39.75(7) 2_565 2_565
O1 Zn1 Zn1 37.67(8) . 2_565
N1 Zn1 Zn1 112.30(8) . 2_565
N2 Zn1 Zn1 114.95(8) . 2_565
C1 Zn1 Zn1 143.34(9) . 2_565
O2 Zn2 O2 79.07(10) 2 .
O2 Zn2 N4 114.75(11) 2 .
O2 Zn2 N4 93.41(11) . .
O2 Zn2 N5 111.29(11) 2 .
O2 Zn2 N5 91.41(11) . .
N4 Zn2 N5 133.80(11) . .
O2 Zn2 C2 110.14(11) 2 .
O2 Zn2 C2 170.78(12) . .
N4 Zn2 C2 83.24(11) . .
N5 Zn2 C2 84.82(11) . .
O2 Zn2 Zn2 40.49(7) 2 2
O2 Zn2 Zn2 38.58(7) . 2
N4 Zn2 Zn2 107.77(8) . 2
N5 Zn2 Zn2 104.29(8) . 2
C2 Zn2 Zn2 150.62(9) . 2
C11 S1 C1 104.32(17) . .
C21 S2 C1 102.95(16) . .
C1 S3 C31 106.12(17) . .
C41 S4 C2 102.90(16) . .
C51 S5 C2 104.01(16) . .
C2 S6 C61 107.04(17) . .
C11 N1 C15 118.0(3) . .
C11 N1 Zn1 119.2(2) . .
C15 N1 Zn1 122.7(3) . .
C21 N2 C25 117.8(3) . .
C21 N2 Zn1 118.8(2) . .
C25 N2 Zn1 123.2(3) . .
C31 N3 C35 117.4(3) . .
C41 N4 C45 118.2(3) . .
C41 N4 Zn2 119.3(2) . .
C45 N4 Zn2 122.5(2) . .
C51 N5 C55 119.1(3) . .
C51 N5 Zn2 118.6(2) . .
C55 N5 Zn2 121.9(2) . .
C61 N6 C65 116.9(3) . .
Zn1 O1 Zn1 102.59(12) 2_565 .
Zn2 O2 Zn2 100.93(10) 2 .
S3 C1 S1 112.33(19) . .
S3 C1 S2 112.83(18) . .
S1 C1 S2 109.85(18) . .
S3 C1 Zn1 103.30(16) . .
S1 C1 Zn1 109.27(16) . .
S2 C1 Zn1 108.99(16) . .
S6 C2 S5 112.78(18) . .
S6 C2 S4 111.68(17) . .
S5 C2 S4 109.36(18) . .
S6 C2 Zn2 102.34(16) . .
S5 C2 Zn2 110.86(16) . .
S4 C2 Zn2 109.64(16) . .
N1 C11 C12 121.9(3) . .
N1 C11 S1 120.5(3) . .
C12 C11 S1 117.6(3) . .
C11 C12 C13 119.3(4) . .
C12 C13 C14 120.0(4) . .
C15 C14 C13 117.6(4) . .
N1 C15 C14 123.0(4) . .
N2 C21 C22 122.1(3) . .
N2 C21 S2 120.4(3) . .
C22 C21 S2 117.5(3) . .
C23 C22 C21 118.4(4) . .
C24 C23 C22 120.4(4) . .
C25 C24 C23 117.7(4) . .
N2 C25 C24 123.6(4) . .
N3 C31 C32 123.4(3) . .
N3 C31 S3 118.8(3) . .
C32 C31 S3 117.8(3) . .
C31 C32 C33 117.6(4) . .
C34 C33 C32 119.4(4) . .
C33 C34 C35 118.1(4) . .
N3 C35 C34 124.1(4) . .
N4 C41 C42 122.2(3) . .
N4 C41 S4 119.8(3) . .
C42 C41 S4 117.9(3) . .
C43 C42 C41 119.3(4) . .
C42 C43 C44 118.6(4) . .
C45 C44 C43 118.9(4) . .
N4 C45 C44 122.8(4) . .
N5 C51 C52 121.7(3) . .
N5 C51 S5 121.1(3) . .
C52 C51 S5 117.2(3) . .
C53 C52 C51 118.3(3) . .
C54 C53 C52 120.3(4) . .
C53 C54 C55 118.0(4) . .
N5 C55 C54 122.5(4) . .
N6 C61 C62 122.3(4) . .
N6 C61 S6 120.0(3) . .
C62 C61 S6 117.7(3) . .
C63 C62 C61 119.4(4) . .
C62 C63 C64 119.9(4) . .
C63 C64 C65 117.0(4) . .
N6 C65 C64 124.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.956(3) 2_565
Zn1 O1 2.047(3) .
Zn1 N1 2.086(3) .
Zn1 N2 2.117(3) .
Zn1 C1 2.202(3) .
Zn1 Zn1 3.1244(9) 2_565
Zn2 O2 1.952(3) 2
Zn2 O2 2.033(2) .
Zn2 N4 2.140(3) .
Zn2 N5 2.146(3) .
Zn2 C2 2.202(3) .
Zn2 Zn2 3.0743(10) 2
S1 C11 1.745(4) .
S1 C1 1.786(3) .
S2 C21 1.755(4) .
S2 C1 1.793(3) .
S3 C1 1.761(4) .
S3 C31 1.769(4) .
S4 C41 1.751(4) .
S4 C2 1.788(3) .
S5 C51 1.754(4) .
S5 C2 1.785(3) .
S6 C2 1.777(3) .
S6 C61 1.764(4) .
N1 C11 1.341(4) .
N1 C15 1.353(4) .
N2 C21 1.334(4) .
N2 C25 1.353(4) .
N3 C31 1.314(4) .
N3 C35 1.332(4) .
N4 C41 1.327(4) .
N4 C45 1.355(4) .
N5 C51 1.328(4) .
N5 C55 1.343(4) .
N6 C61 1.337(4) .
N6 C65 1.341(4) .
O1 Zn1 1.956(3) 2_565
O2 Zn2 1.952(3) 2
C11 C12 1.372(5) .
C12 C13 1.364(5) .
C13 C14 1.386(5) .
C14 C15 1.368(5) .
C21 C22 1.399(5) .
C22 C23 1.376(5) .
C23 C24 1.374(5) .
C24 C25 1.377(5) .
C31 C32 1.387(5) .
C32 C33 1.388(6) .
C33 C34 1.368(6) .
C34 C35 1.365(5) .
C41 C42 1.387(5) .
C42 C43 1.374(5) .
C43 C44 1.392(5) .
C44 C45 1.359(5) .
C51 C52 1.397(4) .
C52 C53 1.374(5) .
C53 C54 1.373(5) .
C54 C55 1.381(5) .
C61 C62 1.379(5) .
C62 C63 1.360(5) .
C63 C64 1.377(6) .
C64 C65 1.377(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.505 0.500 435 157 ' '
