#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/41/7014150.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_7014150
loop_
_publ_author_name
'Mareque-Rivas, Juan C'
'Prabaharan, Ravi'
'Parsons, Simon'
_publ_section_title
;
 Quantifying the relative contribution of hydrogen bonding and
 hydrophobic environments, and coordinating groups, in the
 zinc(II)-water acidity by synthetic modelling chemistry.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1648
_journal_page_last               1655
_journal_paper_doi               10.1039/b402084g
_journal_year                    2004
_chemical_formula_moiety         '[(L'2)Zn(OH)]ClO4'
_chemical_formula_sum            'C28 H41 Cl N6 O5 Zn'
_chemical_formula_weight         642.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8094(8)
_cell_length_b                   16.4797(12)
_cell_length_c                   18.1913(13)
_cell_measurement_reflns_used    4665
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3098.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker samrt apex ccd'
_diffrn_measurement_method       omega
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19339
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    'riding/restrained refall'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7381
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0722P)²+4.2465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                5900
_reflns_number_total             7381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402084g.txt
_cod_data_source_block           rp33jm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7014150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn Zn 0.42237(5) 0.27725(3) 0.47776(2) 0.02271(14) Uani 1 1 d . . .
O1 O 0.5907(3) 0.26231(18) 0.46167(16) 0.0270(6) Uani 1 1 d . . .
H1 H 0.6187 0.3073 0.4518 0.040 Uiso 1 1 calc R . .
N1 N 0.2316(3) 0.2959(2) 0.49653(18) 0.0228(7) Uani 1 1 d . . .
C1 C 0.2619(4) 0.3263(3) 0.5759(2) 0.0264(9) Uani 1 1 d . . .
H1A H 0.1843 0.3219 0.5940 0.032 Uiso 1 1 calc R . .
H1B H 0.2866 0.3843 0.5772 0.032 Uiso 1 1 calc R . .
N2 N 0.4671(3) 0.2591(2) 0.59754(17) 0.0221(7) Uani 1 1 d . . .
C2 C 0.3707(4) 0.2787(3) 0.6281(2) 0.0253(8) Uani 1 1 d . . .
C3 C 0.3727(4) 0.2570(3) 0.7012(2) 0.0309(10) Uani 1 1 d . . .
H3A H 0.3028 0.2703 0.7208 0.037 Uiso 1 1 calc R . .
C4 C 0.4804(5) 0.2147(3) 0.7461(2) 0.0344(10) Uani 1 1 d . . .
H4A H 0.4836 0.1989 0.7969 0.041 Uiso 1 1 calc R . .
C5 C 0.5801(4) 0.1960(3) 0.7185(2) 0.0329(10) Uani 1 1 d . . .
H5A H 0.6539 0.1683 0.7498 0.039 Uiso 1 1 calc R . .
C6 C 0.5730(4) 0.2184(3) 0.6416(2) 0.0256(8) Uani 1 1 d . . .
N7 N 0.6659(3) 0.2019(2) 0.6085(2) 0.0285(8) Uani 1 1 d D . .
H7N H 0.656(5) 0.216(3) 0.564(2) 0.029(9) Uiso 1 1 d D . .
C8 C 0.7843(4) 0.1574(3) 0.6432(2) 0.0284(9) Uani 1 1 d . . .
H8A H 0.7983 0.1185 0.6050 0.034 Uiso 1 1 calc R . .
H8B H 0.7734 0.1257 0.6871 0.034 Uiso 1 1 calc R . .
C9 C 0.9048(4) 0.2105(3) 0.6717(3) 0.0377(11) Uani 1 1 d . . .
C10C C 0.9218(6) 0.2619(4) 0.6055(4) 0.0585(16) Uani 1 1 d . . .
H10A H 0.8473 0.2981 0.5869 0.088 Uiso 1 1 calc R . .
H10B H 0.9280 0.2262 0.5636 0.088 Uiso 1 1 calc R . .
H10C H 1.0011 0.2942 0.6235 0.088 Uiso 1 1 calc R . .
C10A C 0.8941(6) 0.2650(3) 0.7372(3) 0.0512(14) Uani 1 1 d . . .
H10D H 0.8200 0.3015 0.7185 0.077 Uiso 1 1 calc R . .
H10E H 0.9734 0.2970 0.7561 0.077 Uiso 1 1 calc R . .
H10F H 0.8819 0.2315 0.7790 0.077 Uiso 1 1 calc R . .
C10B C 1.0204(5) 0.1535(4) 0.7010(4) 0.0633(18) Uani 1 1 d . . .
H10G H 1.0274 0.1183 0.6590 0.095 Uiso 1 1 calc R . .
H10H H 1.0081 0.1201 0.7429 0.095 Uiso 1 1 calc R . .
H10I H 1.0997 0.1855 0.7200 0.095 Uiso 1 1 calc R . .
C11 C 0.1681(4) 0.2163(3) 0.4867(2) 0.0278(9) Uani 1 1 d . . .
H11A H 0.0732 0.2239 0.4732 0.033 Uiso 1 1 calc R . .
H11B H 0.1960 0.1862 0.5359 0.033 Uiso 1 1 calc R . .
N12 N 0.3193(3) 0.1770(2) 0.41752(17) 0.0218(7) Uani 1 1 d . . .
C12 C 0.2000(4) 0.1670(2) 0.4250(2) 0.0244(8) Uani 1 1 d . . .
C13 C 0.1123(4) 0.1119(3) 0.3821(3) 0.0326(10) Uani 1 1 d . . .
H13A H 0.0287 0.1062 0.3886 0.039 Uiso 1 1 calc R . .
C14 C 0.1504(5) 0.0649(3) 0.3288(3) 0.0367(11) Uani 1 1 d . . .
H14A H 0.0909 0.0279 0.2971 0.044 Uiso 1 1 calc R . .
C15 C 0.2712(5) 0.0715(3) 0.3219(2) 0.0323(10) Uani 1 1 d . . .
H15A H 0.2967 0.0387 0.2858 0.039 Uiso 1 1 calc R . .
C16 C 0.3600(4) 0.1276(2) 0.3688(2) 0.0241(8) Uani 1 1 d . . .
N17 N 0.4819(4) 0.1368(2) 0.3670(2) 0.0302(8) Uani 1 1 d D . .
H17N H 0.522(4) 0.170(3) 0.397(2) 0.029(9) Uiso 1 1 d D . .
C18 C 0.5497(5) 0.0870(3) 0.3253(3) 0.0377(11) Uani 1 1 d . . .
H18A H 0.5847 0.1226 0.2923 0.045 Uiso 1 1 calc R . .
H18B H 0.4871 0.0494 0.2913 0.045 Uiso 1 1 calc R . .
C19 C 0.6589(5) 0.0383(3) 0.3766(3) 0.0418(12) Uani 1 1 d . . .
C2OA C 0.6083(11) -0.0155(6) 0.4283(6) 0.138(5) Uani 1 1 d . . .
H2OA H 0.5713 0.0181 0.4610 0.208 Uiso 1 1 calc R . .
H2OB H 0.6794 -0.0482 0.4606 0.208 Uiso 1 1 calc R . .
H2OC H 0.5413 -0.0515 0.3969 0.208 Uiso 1 1 calc R . .
C20B C 0.7169(7) -0.0145(4) 0.3261(4) 0.0664(19) Uani 1 1 d . . .
H20D H 0.7513 0.0203 0.2930 0.100 Uiso 1 1 calc R . .
H20E H 0.6497 -0.0500 0.2942 0.100 Uiso 1 1 calc R . .
H20F H 0.7869 -0.0476 0.3588 0.100 Uiso 1 1 calc R . .
C20C C 0.7624(7) 0.0961(6) 0.4226(5) 0.098(3) Uani 1 1 d . . .
H20H H 0.7931 0.1301 0.3874 0.147 Uiso 1 1 calc R . .
H20G H 0.8350 0.0648 0.4552 0.147 Uiso 1 1 calc R . .
H20I H 0.7260 0.1306 0.4550 0.147 Uiso 1 1 calc R . .
C21 C 0.1594(4) 0.3561(3) 0.4409(2) 0.0301(9) Uani 1 1 d . . .
H21A H 0.0950 0.3832 0.4616 0.036 Uiso 1 1 calc R . .
H21B H 0.1123 0.3285 0.3925 0.036 Uiso 1 1 calc R . .
N22 N 0.3687(3) 0.3931(2) 0.42871(19) 0.0269(7) Uani 1 1 d . . .
C22 C 0.2488(4) 0.4182(3) 0.4248(2) 0.0292(9) Uani 1 1 d . . .
C23 C 0.2107(5) 0.4975(3) 0.4051(3) 0.0399(11) Uani 1 1 d . . .
H23A H 0.1264 0.5154 0.4035 0.048 Uiso 1 1 calc R . .
C24 C 0.2979(6) 0.5501(3) 0.3878(3) 0.0481(13) Uani 1 1 d . . .
H24A H 0.2739 0.6049 0.3749 0.058 Uiso 1 1 calc R . .
C25 C 0.4185(5) 0.5237(3) 0.3892(3) 0.0382(11) Uani 1 1 d . . .
H25A H 0.4778 0.5588 0.3754 0.046 Uiso 1 1 calc R . .
C26 C 0.4518(5) 0.4445(3) 0.4111(2) 0.0308(9) Uani 1 1 d . . .
H26A H 0.5362 0.4259 0.4137 0.037 Uiso 1 1 calc R . .
Cl Cl 0.19806(10) 0.55378(7) 0.62192(5) 0.0291(2) Uani 1 1 d . . .
O1A O 0.2224(5) 0.6257(3) 0.5859(3) 0.0940(18) Uani 1 1 d . . .
O2A O 0.1160(4) 0.5021(3) 0.5676(3) 0.0781(15) Uani 1 1 d . . .
O3A O 0.1357(4) 0.5749(3) 0.6780(2) 0.0563(11) Uani 1 1 d . . .
O4A O 0.3183(3) 0.5142(2) 0.65933(19) 0.0440(9) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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 N2 101.32(12) . . ?
O1 Zn N12 101.41(13) . . ?
N2 Zn N12 110.59(13) . . ?
O1 Zn N22 101.79(13) . . ?
N2 Zn N22 120.98(13) . . ?
N12 Zn N22 116.73(13) . . ?
O1 Zn N1 179.26(13) . . ?
N2 Zn N1 78.58(12) . . ?
N12 Zn N1 79.30(12) . . ?
N22 Zn N1 77.67(13) . . ?
C11 N1 C21 112.7(3) . . ?
C11 N1 C1 112.7(3) . . ?
C21 N1 C1 111.5(3) . . ?
C11 N1 Zn 106.3(2) . . ?
C21 N1 Zn 108.6(2) . . ?
C1 N1 Zn 104.4(2) . . ?
N1 C1 C2 110.6(3) . . ?
C2 N2 C6 119.2(3) . . ?
C2 N2 Zn 114.8(3) . . ?
C6 N2 Zn 125.1(3) . . ?
N2 C2 C3 122.7(4) . . ?
N2 C2 C1 114.7(3) . . ?
C3 C2 C1 122.6(4) . . ?
C2 C3 C4 118.1(4) . . ?
C5 C4 C3 121.1(4) . . ?
C4 C5 C6 119.0(4) . . ?
N7 C6 N2 116.4(3) . . ?
N7 C6 C5 123.7(4) . . ?
N2 C6 C5 119.9(4) . . ?
C6 N7 C8 126.1(3) . . ?
N7 C8 C9 114.6(4) . . ?
C10A C9 C10C 110.1(5) . . ?
C10A C9 C10B 109.4(5) . . ?
C10C C9 C10B 110.0(4) . . ?
C10A C9 C8 110.5(4) . . ?
C10C C9 C8 109.7(4) . . ?
C10B C9 C8 107.2(4) . . ?
N1 C11 C12 111.8(3) . . ?
C12 N12 C16 119.5(3) . . ?
C12 N12 Zn 114.8(3) . . ?
C16 N12 Zn 125.5(3) . . ?
N12 C12 C13 123.0(4) . . ?
N12 C12 C11 116.4(3) . . ?
C13 C12 C11 120.5(4) . . ?
C12 C13 C14 117.7(4) . . ?
C15 C14 C13 120.7(4) . . ?
C14 C15 C16 119.7(4) . . ?
N17 C16 N12 117.1(4) . . ?
N17 C16 C15 123.8(4) . . ?
N12 C16 C15 119.1(4) . . ?
C16 N17 C18 126.9(4) . . ?
N17 C18 C19 113.7(4) . . ?
C18 C19 C2OA 109.8(5) . . ?
C18 C19 C20C 108.9(5) . . ?
C2OA C19 C20C 111.6(7) . . ?
C18 C19 C20B 108.5(4) . . ?
C2OA C19 C20B 109.1(6) . . ?
C20C C19 C20B 108.8(5) . . ?
N1 C21 C22 110.8(3) . . ?
C26 N22 C22 119.8(4) . . ?
C26 N22 Zn 123.4(3) . . ?
C22 N22 Zn 116.2(3) . . ?
N22 C22 C23 120.9(4) . . ?
N22 C22 C21 116.6(4) . . ?
C23 C22 C21 122.4(4) . . ?
C24 C23 C22 118.6(5) . . ?
C25 C24 C23 120.4(5) . . ?
C24 C25 C26 118.2(5) . . ?
N22 C26 C25 122.0(4) . . ?
O2A Cl O1A 110.3(4) . . ?
O2A Cl O3A 108.6(3) . . ?
O1A Cl O3A 108.6(3) . . ?
O2A Cl O4A 110.8(2) . . ?
O1A Cl O4A 109.5(3) . . ?
O3A Cl O4A 109.0(2) . . ?
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 1.941(3) . ?
Zn N2 2.110(3) . ?
Zn N12 2.112(3) . ?
Zn N22 2.116(3) . ?
Zn N1 2.208(3) . ?
N1 C11 1.467(5) . ?
N1 C21 1.468(5) . ?
N1 C1 1.472(5) . ?
C1 C2 1.499(6) . ?
N2 C2 1.357(5) . ?
N2 C6 1.366(5) . ?
C2 C3 1.371(6) . ?
C3 C4 1.397(7) . ?
C4 C5 1.352(6) . ?
C5 C6 1.427(5) . ?
C6 N7 1.342(5) . ?
N7 C8 1.449(5) . ?
C8 C9 1.528(6) . ?
C9 C10A 1.523(7) . ?
C9 C10C 1.527(7) . ?
C9 C10B 1.528(7) . ?
C11 C12 1.505(5) . ?
N12 C12 1.345(5) . ?
N12 C16 1.367(5) . ?
C12 C13 1.378(6) . ?
C13 C14 1.393(6) . ?
C14 C15 1.353(7) . ?
C15 C16 1.423(6) . ?
C16 N17 1.336(6) . ?
N17 C18 1.454(5) . ?
C18 C19 1.504(7) . ?
C19 C2OA 1.508(9) . ?
C19 C20C 1.520(9) . ?
C19 C20B 1.527(7) . ?
C21 C22 1.494(6) . ?
N22 C26 1.341(6) . ?
N22 C22 1.342(5) . ?
C22 C23 1.386(6) . ?
C23 C24 1.382(7) . ?
C24 C25 1.368(7) . ?
C25 C26 1.380(6) . ?
Cl O2A 1.405(4) . ?
Cl O1A 1.417(5) . ?
Cl O3A 1.422(4) . ?
Cl O4A 1.435(3) . ?
