#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:09:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179954 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/49/7024925.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_7024925
loop_
_publ_author_name
'Davies, Kate'
'Bourne, Susan A.'
'Ohrström, Lars'
'Oliver, Clive L.'
_publ_section_title
;
 Anionic zinc-trimesic acid MOFs with unusual topologies: reversible
 hydration studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2869
_journal_page_last               2874
_journal_paper_doi               10.1039/b922690g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C20 H27 N O18 Zn2'
_chemical_formula_weight         700.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 100.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.83340(10)
_cell_length_b                   17.2763(4)
_cell_length_c                   9.4450(5)
_cell_measurement_reflns_used    3243
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.00
_cell_volume                     1256.91(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            56992
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_correction_T_min  0.3799
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0278
_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)+(0.0382P)²+0.6575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                5880
_reflns_number_total             6232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922690g.txt
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7024925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Zn1 Zn 0.38862(4) 0.326156(16) 0.26230(3) 0.01458(7) Uani 1 1 d . . .
Zn2 Zn 0.76805(4) 0.250553(15) 0.48981(3) 0.01456(7) Uani 1 1 d D . .
O5 O 0.9444(2) 0.32906(12) 0.5768(2) 0.0220(4) Uani 1 1 d . . .
O8 O 0.6736(2) 0.32046(12) 0.2866(2) 0.0175(4) Uani 1 1 d . . .
O7 O 0.1238(2) 0.32494(14) 0.2820(2) 0.0225(4) Uani 1 1 d D . .
O11 O 0.5871(3) 0.16761(11) 0.4243(2) 0.0189(4) Uani 1 1 d . . .
O9 O 0.8201(3) 0.18384(12) 0.6780(2) 0.0200(4) Uani 1 1 d D . .
O12 O 0.5693(3) -0.10380(11) 0.5662(2) 0.0188(4) Uani 1 1 d . . .
O2 O 1.1979(3) 0.70454(12) 0.8539(2) 0.0225(4) Uani 1 1 d . . .
O13 O 0.4170(3) -0.18882(10) 0.4152(2) 0.0196(4) Uani 1 1 d . . .
C13 C 0.4271(3) -0.05899(14) 0.3368(3) 0.0149(5) Uani 1 1 d . . .
C15 C 0.3217(3) -0.07532(15) 0.2052(3) 0.0161(5) Uani 1 1 d . . .
H15 H 0.2911 -0.1273 0.1797 0.019 Uiso 1 1 calc R . .
C1 C 1.1302(3) 0.66422(15) 0.7464(3) 0.0164(5) Uani 1 1 d . . .
O10 O 0.3837(3) 0.21211(12) 0.2445(2) 0.0218(4) Uani 1 1 d . . .
C11 C 0.4148(3) 0.07704(15) 0.2786(3) 0.0142(5) Uani 1 1 d . . .
C18 C 0.3044(3) 0.06156(15) 0.1487(3) 0.0159(5) Uani 1 1 d . . .
H18 H 0.2588 0.1027 0.0863 0.019 Uiso 1 1 calc R . .
C7 C 1.0511(4) 0.45076(15) 0.6643(3) 0.0173(5) Uani 1 1 d . . .
C4 C 1.2261(4) 0.46294(17) 0.9017(3) 0.0198(5) Uani 1 1 d . . .
C9 C 1.0462(3) 0.53127(15) 0.6511(3) 0.0151(5) Uani 1 1 d . . .
H9 H 0.9842 0.5545 0.5659 0.018 Uiso 1 1 calc R . .
C6 C 1.1421(4) 0.41697(16) 0.7901(3) 0.0187(5) Uani 1 1 d . . .
H6 H 1.1465 0.3622 0.7992 0.022 Uiso 1 1 calc R . .
C3 C 1.2198(4) 0.54327(17) 0.8871(3) 0.0190(5) Uani 1 1 d . . .
H3 H 1.2767 0.5748 0.9637 0.023 Uiso 1 1 calc R . .
C5 C 1.3105(4) 0.4271(2) 1.0419(3) 0.0264(6) Uani 1 1 d . . .
C16 C 0.2613(3) -0.01547(15) 0.1110(3) 0.0158(5) Uani 1 1 d . . .
C12 C 0.4768(3) 0.01729(15) 0.3717(3) 0.0150(5) Uani 1 1 d . . .
H12 H 0.5533 0.0282 0.4595 0.018 Uiso 1 1 calc R . .
C2 C 1.1318(3) 0.57778(15) 0.7623(3) 0.0163(5) Uani 1 1 d . . .
C10 C 0.4661(3) 0.15894(14) 0.3190(3) 0.0149(5) Uani 1 1 d . . .
O6 O 0.8790(3) 0.43129(11) 0.4319(2) 0.0216(4) Uani 1 1 d . . .
O15 O 0.0759(4) 0.03015(13) -0.0929(3) 0.0405(6) Uani 1 1 d . . .
H15A H 0.0100 0.0179 -0.1701 0.049 Uiso 1 1 calc R . .
O14 O 0.1087(3) -0.09792(13) -0.0713(2) 0.0274(5) Uani 1 1 d . . .
O4 O 1.3179(3) 0.35455(14) 1.0522(2) 0.0315(5) Uani 1 1 d D . .
O3 O 1.3648(4) 0.47037(18) 1.1456(3) 0.0470(7) Uani 1 1 d . . .
C8 C 0.9503(3) 0.40054(15) 0.5487(3) 0.0168(5) Uani 1 1 d . . .
C17 C 0.1428(4) -0.03243(16) -0.0272(3) 0.0201(5) Uani 1 1 d . . .
C14 C 0.4756(3) -0.12215(15) 0.4469(3) 0.0153(5) Uani 1 1 d . . .
O1 O 1.0629(2) 0.69352(11) 0.6249(2) 0.0178(4) Uani 1 1 d . . .
H7A H 0.073(4) 0.2869(14) 0.324(3) 0.021 Uiso 1 1 d D . .
H7B H 0.039(3) 0.3515(18) 0.226(3) 0.021 Uiso 1 1 d D . .
H9A H 0.835(5) 0.1328(5) 0.668(4) 0.021 Uiso 1 1 d D . .
H9B H 0.877(4) 0.199(2) 0.7650(17) 0.021 Uiso 1 1 d D . .
O18 O -0.1484(3) 0.01926(13) -0.3300(2) 0.0252(5) Uani 1 1 d . . .
O17 O 1.0099(4) 0.23403(14) 0.9331(2) 0.0404(6) Uani 1 1 d D A 4
O16 O 1.6348(4) 0.53585(16) 1.2942(4) 0.0595(9) Uani 1 1 d D . .
N1 N 1.4286(4) 0.18901(18) 0.7145(3) 0.0327(6) Uani 1 1 d . B 2
C19 C 1.2591(5) 0.2154(3) 0.6336(5) 0.0492(10) Uani 1 1 d . B 1
H19A H 1.1657 0.1942 0.6784 0.074 Uiso 1 1 calc R B 1
H19B H 1.2449 0.1974 0.5338 0.074 Uiso 1 1 calc R B 1
H19C H 1.2543 0.2721 0.6352 0.074 Uiso 1 1 calc R B 1
C20 C 1.4641(4) 0.2138(2) 0.8703(3) 0.0453(9) Uani 1 1 d . B 3
H20A H 1.4779 0.2702 0.8758 0.068 Uiso 1 1 calc R B 3
H20B H 1.5708 0.1890 0.9201 0.068 Uiso 1 1 calc R B 3
H20C H 1.3667 0.1984 0.9161 0.068 Uiso 1 1 calc R B 3
H8A H 0.7465 0.3660 0.3262 0.054 Uiso 1 1 d R . .
H1B H 1.4388 0.1384 0.7416 0.054 Uiso 1 1 d R . .
H1A H 1.5189 0.2032 0.6747 0.054 Uiso 1 1 d R . .
H18B H -0.2371 0.0019 -0.3017 0.054 Uiso 1 1 d R . .
H18A H -0.1059 -0.0032 -0.3943 0.054 Uiso 1 1 d R . .
H8B H 0.7310 0.2982 0.2251 0.054 Uiso 1 1 d R . .
H17A H 0.9338 0.2280 0.9891 0.054 Uiso 1 1 d RD . .
H17B H 1.0340 0.2875 0.9378 0.054 Uiso 1 1 d RD . .
H16B H 1.7243 0.5081 1.3642 0.054 Uiso 1 1 d R . .
H16A H 1.5528 0.5010 1.2377 0.054 Uiso 1 1 d RD . .
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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
O10 Zn1 O12 132.02(8) . 2_656
O10 Zn1 O4 99.23(9) . 1_454
O12 Zn1 O4 128.58(9) 2_656 1_454
O10 Zn1 O7 89.62(9) . .
O12 Zn1 O7 87.40(8) 2_656 .
O4 Zn1 O7 89.47(8) 1_454 .
O10 Zn1 O8 88.18(8) . .
O12 Zn1 O8 85.87(8) 2_656 .
O4 Zn1 O8 101.81(8) 1_454 .
O7 Zn1 O8 168.70(7) . .
O5 Zn2 O11 173.64(8) . .
O5 Zn2 O9 90.64(8) . .
O11 Zn2 O9 83.56(8) . .
O5 Zn2 O1 94.38(8) . 2_746
O11 Zn2 O1 89.00(8) . 2_746
O9 Zn2 O1 97.79(8) . 2_746
O5 Zn2 O13 88.02(8) . 2_656
O11 Zn2 O13 89.11(8) . 2_656
O9 Zn2 O13 87.44(8) . 2_656
O1 Zn2 O13 174.21(8) 2_746 2_656
O5 Zn2 O8 94.63(7) . .
O11 Zn2 O8 90.90(7) . .
O9 Zn2 O8 172.38(8) . .
O1 Zn2 O8 87.30(7) 2_746 .
O13 Zn2 O8 87.26(7) 2_656 .
C8 O5 Zn2 128.57(18) . .
Zn1 O8 Zn2 106.24(8) . .
C10 O11 Zn2 135.39(17) . .
C14 O12 Zn1 123.49(17) . 2_646
C14 O13 Zn2 126.99(18) . 2_646
C15 C13 C12 119.8(2) . .
C15 C13 C14 120.3(2) . .
C12 C13 C14 119.7(2) . .
C13 C15 C16 119.9(2) . .
O2 C1 O1 123.2(3) . .
O2 C1 C2 118.2(2) . .
O1 C1 C2 118.6(2) . .
C10 O10 Zn1 132.67(18) . .
C12 C11 C18 120.4(2) . .
C12 C11 C10 119.6(2) . .
C18 C11 C10 120.0(2) . .
C11 C18 C16 119.2(2) . .
C9 C7 C6 119.5(3) . .
C9 C7 C8 120.6(2) . .
C6 C7 C8 119.8(2) . .
C6 C4 C3 119.4(3) . .
C6 C4 C5 120.4(3) . .
C3 C4 C5 119.9(3) . .
C2 C9 C7 120.4(2) . .
C4 C6 C7 120.4(3) . .
C2 C3 C4 121.0(3) . .
O3 C5 O4 122.3(3) . .
O3 C5 C4 118.7(3) . .
O4 C5 C4 119.0(3) . .
C15 C16 C18 120.3(2) . .
C15 C16 C17 120.1(2) . .
C18 C16 C17 119.5(2) . .
C11 C12 C13 120.2(2) . .
C3 C2 C9 119.3(2) . .
C3 C2 C1 120.4(2) . .
C9 C2 C1 120.3(2) . .
O11 C10 O10 126.4(2) . .
O11 C10 C11 116.3(2) . .
O10 C10 C11 117.3(2) . .
C5 O4 Zn1 108.5(2) . 1_656
O6 C8 O5 124.6(2) . .
O6 C8 C7 118.9(2) . .
O5 C8 C7 116.5(2) . .
O14 C17 O15 124.2(3) . .
O14 C17 C16 123.1(3) . .
O15 C17 C16 112.7(2) . .
O13 C14 O12 124.7(2) . .
O13 C14 C13 117.6(2) . .
O12 C14 C13 117.7(2) . .
C1 O1 Zn2 116.91(17) . 2_756
C19 N1 C20 113.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O10 1.977(2) .
Zn1 O12 2.0009(19) 2_656
Zn1 O4 2.021(2) 1_454
Zn1 O7 2.1160(19) .
Zn1 O8 2.2046(19) .
Zn2 O5 2.003(2) .
Zn2 O11 2.0314(19) .
Zn2 O9 2.095(2) .
Zn2 O1 2.1024(19) 2_746
Zn2 O13 2.116(2) 2_656
Zn2 O8 2.2741(19) .
O5 C8 1.266(3) .
O11 C10 1.252(3) .
O12 C14 1.268(3) .
O12 Zn1 2.0009(19) 2_646
O2 C1 1.265(3) .
O13 C14 1.256(3) .
O13 Zn2 2.116(2) 2_646
C13 C15 1.390(4) .
C13 C12 1.396(4) .
C13 C14 1.508(4) .
C15 C16 1.390(4) .
C1 O1 1.278(3) .
C1 C2 1.501(4) .
O10 C10 1.262(3) .
C11 C12 1.385(4) .
C11 C18 1.393(4) .
C11 C10 1.501(3) .
C18 C16 1.403(4) .
C7 C9 1.396(4) .
C7 C6 1.397(4) .
C7 C8 1.502(4) .
C4 C6 1.387(4) .
C4 C3 1.395(4) .
C4 C5 1.502(4) .
C9 C2 1.394(4) .
C3 C2 1.387(4) .
C5 O3 1.243(4) .
C5 O4 1.258(4) .
C16 C17 1.486(4) .
O6 C8 1.260(3) .
O15 C17 1.308(4) .
O14 C17 1.218(4) .
O4 Zn1 2.021(2) 1_656
O1 Zn2 2.1024(19) 2_756
N1 C19 1.478(5) .
N1 C20 1.509(4) .
