#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506905.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_4506905
loop_
_publ_author_name
'Manos, Manolis J.'
'Moushi, Eleni E.'
'Papaefstathiou, Giannis S.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 New Zn2+Metal Organic Frameworks with Unique Network Topologies from the
 Combination of Trimesic Acid and Amino-Alcohols
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5471
_journal_paper_doi               10.1021/cg301047w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C37 H31 N2 O22 Zn4, C2 H8 N'
_chemical_formula_sum            'C39 H39 N3 O22 Zn4'
_chemical_formula_weight         1163.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 105.571(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.314(2)
_cell_length_b                   14.4189(15)
_cell_length_c                   18.072(2)
_cell_measurement_reflns_used    7862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0804
_cell_measurement_theta_min      3.3523
_cell_volume                     5852.2(11)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0703
_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)+(0.1470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                4011
_reflns_number_total             5151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301047w_si_002.cif
_cod_data_source_block           5
_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_cell_volume        5852.0(11)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4506905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Zn1 Zn 0.70303(2) 0.85242(4) 0.55889(3) 0.0206(3) Uani 1 1 d .
Zn2 Zn 0.88483(3) 1.41815(5) 0.36400(4) 0.0360(3) Uani 1 1 d .
O1 O 0.7154(2) 0.9791(3) 0.5329(2) 0.0403(10) Uani 1 1 d .
O2 O 0.8573(3) 1.2834(5) 0.3965(3) 0.082(2) Uani 1 1 d .
O3 O 0.8053(4) 1.4014(5) 0.4043(4) 0.106(3) Uani 1 1 d .
O5 O 0.78084(19) 0.7937(4) 0.5892(2) 0.0493(13) Uani 1 1 d .
O4 O 0.65083(16) 0.7830(3) 0.47567(18) 0.0324(9) Uani 1 1 d .
O6 O 0.68950(18) 0.8357(3) 0.65895(19) 0.0326(9) Uani 1 1 d .
O7 O 0.6080(2) 0.9094(4) 0.6028(3) 0.0648(16) Uani 1 1 d .
O8 O 1.04004(18) 0.6258(3) 0.6534(2) 0.0346(10) Uani 1 1 d .
O9A O 1.0558(4) 0.5829(9) 0.7762(5) 0.038(2) Uani 0.50 1 d P
O9B O 1.0355(13) 0.519(2) 0.7382(16) 0.038(6) Uani 0.15 1 d PU
O9C O 1.0664(8) 0.6332(12) 0.7795(9) 0.048(5) Uani 0.35 1 d PU
O10 O 0.9272(3) 1.4627(6) 0.4773(3) 0.094(2) Uani 1 1 d .
O11 O 0.8354(2) 1.4203(4) 0.2444(3) 0.0634(15) Uani 1 1 d .
C1 C 0.7500 1.0163(6) 0.5000 0.040(2) Uani 1 2 d S
C2 C 0.7500 1.1175(6) 0.5000 0.044(2) Uani 1 2 d S
C3 C 0.7834(3) 1.1678(5) 0.4608(4) 0.0477(18) Uani 1 1 d .
H3 H 0.8068 1.1362 0.4348 0.057 Uiso 1 1 calc R
C4 C 0.7826(4) 1.2626(5) 0.4596(4) 0.061(2) Uani 1 1 d .
C5 C 0.7500 1.3103(8) 0.5000 0.075(4) Uani 1 2 d S
H5 H 0.7500 1.3748 0.5000 0.090 Uiso 1 2 calc SR
C6 C 0.8158(6) 1.3197(8) 0.4176(5) 0.088(4) Uani 1 1 d .
C7 C 0.8301(2) 0.7668(4) 0.5817(3) 0.0288(12) Uani 1 1 d .
C8 C 0.8701(2) 0.7157(4) 0.6481(3) 0.0258(12) Uani 1 1 d .
C9 C 0.8474(2) 0.6942(4) 0.7106(3) 0.0243(11) Uani 1 1 d .
H9 H 0.8088 0.7111 0.7099 0.029 Uiso 1 1 calc R
C10 C 0.8823(3) 0.6484(4) 0.7723(3) 0.0290(13) Uani 1 1 d .
C11 C 0.9404(3) 0.6244(5) 0.7727(3) 0.0398(15) Uani 1 1 d .
H11 H 0.9648 0.5941 0.8150 0.048 Uiso 1 1 calc R
C12 C 0.9614(3) 0.6452(5) 0.7113(3) 0.0395(16) Uani 1 1 d .
C13 C 0.9268(2) 0.6919(4) 0.6493(3) 0.0313(13) Uani 1 1 d .
H13 H 0.9420 0.7072 0.6083 0.038 Uiso 1 1 calc R
C14 C 0.6395(3) 0.8690(4) 0.6578(3) 0.0328(14) Uani 1 1 d .
C15 C 1.0253(3) 0.6193(7) 0.7147(4) 0.059(2) Uani 1 1 d .
C16 C 0.9254(5) 1.5575(9) 0.4827(6) 0.109(3) Uani 1 1 d DU
H16A H 0.9618 1.5836 0.4752 0.131 Uiso 1 1 calc R
H16B H 0.9230 1.5746 0.5337 0.131 Uiso 1 1 calc R
C17 C 0.8732(6) 1.5965(10) 0.4243(5) 0.134(4) Uani 1 1 d DU
H17A H 0.8367 1.5800 0.4372 0.160 Uiso 1 1 calc R
H17B H 0.8760 1.6636 0.4236 0.160 Uiso 1 1 calc R
C18 C 0.8187(5) 1.5707(8) 0.2892(6) 0.124(4) Uani 1 1 d DU
H18A H 0.8157 1.6348 0.2723 0.148 Uiso 1 1 calc R
H18B H 0.7850 1.5576 0.3092 0.148 Uiso 1 1 calc R
C19 C 0.8156(4) 1.5090(7) 0.2212(5) 0.089(3) Uani 1 1 d DU
H19A H 0.7748 1.5061 0.1895 0.107 Uiso 1 1 calc R
H19B H 0.8400 1.5350 0.1904 0.107 Uiso 1 1 calc R
C20 C 0.9250(7) 1.6039(11) 0.3370(8) 0.142(5) Uani 1 1 d U
H20A H 0.9585 1.5930 0.3804 0.213 Uiso 1 1 calc R
H20B H 0.9181 1.6694 0.3305 0.213 Uiso 1 1 calc R
H20C H 0.9331 1.5787 0.2916 0.213 Uiso 1 1 calc R
N1 N 0.8725(4) 1.5593(5) 0.3496(4) 0.076(2) Uani 1 1 d 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'
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 O6 114.75(17) . .
O1 Zn1 O4 113.84(18) . .
O6 Zn1 O4 115.80(16) . .
O1 Zn1 O5 107.0(2) . .
O6 Zn1 O5 93.27(16) . .
O4 Zn1 O5 109.72(19) . .
O8 Zn2 N1 113.5(2) 5_776 .
O8 Zn2 O10 92.72(19) 5_776 .
N1 Zn2 O10 80.5(3) . .
O8 Zn2 O11 95.99(17) 5_776 .
N1 Zn2 O11 80.8(3) . .
O10 Zn2 O11 161.3(3) . .
O8 Zn2 O2 95.5(2) 5_776 .
N1 Zn2 O2 150.9(3) . .
O10 Zn2 O2 96.0(3) . .
O11 Zn2 O2 99.6(2) . .
O8 Zn2 O3 153.1(2) 5_776 .
N1 Zn2 O3 92.8(3) . .
O10 Zn2 O3 85.9(3) . .
O11 Zn2 O3 93.6(2) . .
O2 Zn2 O3 58.1(3) . .
O8 Zn2 C6 124.5(4) 5_776 .
N1 Zn2 C6 121.4(4) . .
O10 Zn2 C6 88.8(3) . .
O11 Zn2 C6 99.7(3) . .
O2 Zn2 C6 29.5(3) . .
O3 Zn2 C6 28.7(4) . .
C1 O1 Zn1 133.1(5) . .
C6 O2 Zn2 91.0(6) . .
C6 O3 Zn2 91.6(8) . .
C7 O5 Zn1 156.6(4) . .
C7 O4 Zn1 116.7(3) 2_656 .
C14 O6 Zn1 108.7(3) . .
C15 O8 Zn2 125.9(4) . 5_776
O9C O9A O9B 150(2) . .
O9C O9A C15 76.7(16) . .
O9B O9A C15 76.4(15) . .
O9A O9B C15 54.6(13) . .
O9A O9C C15 68.9(15) . .
C16 O10 Zn2 110.8(6) . .
C19 O11 Zn2 111.2(5) . .
O1 C1 O1 128.9(9) 2_656 .
O1 C1 C2 115.5(4) 2_656 .
O1 C1 C2 115.5(4) . .
C3 C2 C3 117.1(8) . 2_656
C3 C2 C1 121.5(4) . .
C3 C2 C1 121.5(4) 2_656 .
C4 C3 C2 121.6(6) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 119.9(7) . .
C3 C4 C6 124.1(8) . .
C5 C4 C6 116.0(9) . .
C4 C5 C4 119.9(10) . 2_656
C4 C5 H5 120.1 . .
C4 C5 H5 120.1 2_656 .
O3 C6 O2 118.7(9) . .
O3 C6 C4 122.5(12) . .
O2 C6 C4 118.8(10) . .
O3 C6 Zn2 59.7(5) . .
O2 C6 Zn2 59.5(5) . .
C4 C6 Zn2 171.5(7) . .
O5 C7 O4 124.7(5) . 2_656
O5 C7 C8 117.2(4) . .
O4 C7 C8 118.0(4) 2_656 .
C13 C8 C9 120.4(5) . .
C13 C8 C7 122.0(4) . .
C9 C8 C7 117.7(4) . .
C10 C9 C8 119.6(5) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 119.4(4) . .
C9 C10 C14 120.4(5) . 7_666
C11 C10 C14 120.1(5) . 7_666
C12 C11 C10 120.1(5) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 121.0(5) . .
C11 C12 C15 118.4(5) . .
C13 C12 C15 120.5(5) . .
C8 C13 C12 119.6(5) . .
C8 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
O7 C14 O6 123.5(5) . .
O7 C14 C10 120.0(6) . 7_666
O6 C14 C10 116.4(5) . 7_666
O8 C15 O9A 126.2(7) . .
O8 C15 O9C 118.1(10) . .
O9A C15 O9C 34.4(7) . .
O8 C15 O9B 105.3(12) . .
O9A C15 O9B 49.0(12) . .
O9C C15 O9B 82.7(13) . .
O8 C15 C12 116.5(5) . .
O9A C15 C12 116.8(6) . .
O9C C15 C12 118.0(9) . .
O9B C15 C12 109.0(12) . .
O10 C16 C17 111.1(10) . .
O10 C16 H16A 109.4 . .
C17 C16 H16A 109.4 . .
O10 C16 H16B 109.4 . .
C17 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
N1 C17 C16 108.8(9) . .
N1 C17 H17A 109.9 . .
C16 C17 H17A 109.9 . .
N1 C17 H17B 109.9 . .
C16 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
N1 C18 C19 113.3(9) . .
N1 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
N1 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O11 C19 C18 111.0(7) . .
O11 C19 H19A 109.4 . .
C18 C19 H19A 109.4 . .
O11 C19 H19B 109.4 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 N1 C17 117.2(8) . .
C18 N1 C20 115.4(10) . .
C17 N1 C20 100.6(10) . .
C18 N1 Zn2 105.9(7) . .
C17 N1 Zn2 106.4(7) . .
C20 N1 Zn2 111.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.927(4) .
Zn1 O6 1.932(3) .
Zn1 O4 1.940(4) .
Zn1 O5 1.943(4) .
Zn2 O8 1.965(4) 5_776
Zn2 N1 2.061(7) .
Zn2 O10 2.120(5) .
Zn2 O11 2.160(5) .
Zn2 O2 2.176(6) .
Zn2 O3 2.180(8) .
Zn2 C6 2.525(10) .
O1 C1 1.245(6) .
O2 C6 1.245(14) .
O3 C6 1.213(13) .
O5 C7 1.253(6) .
O4 C7 1.255(6) 2_656
O6 C14 1.254(7) .
O7 C14 1.214(7) .
O8 C15 1.248(7) .
O8 Zn2 1.965(4) 5_776
O9A O9C 0.763(15) .
O9A O9B 1.17(3) .
O9A C15 1.261(10) .
O9B C15 1.50(3) .
O9C C15 1.315(17) .
O10 C16 1.372(13) .
O11 C19 1.386(10) .
C1 O1 1.245(6) 2_656
C1 C2 1.458(13) .
C2 C3 1.388(7) .
C2 C3 1.388(7) 2_656
C3 C4 1.368(10) .
C3 H3 0.9300 .
C4 C5 1.371(10) .
C4 C6 1.473(11) .
C5 C4 1.371(10) 2_656
C5 H5 0.9300 .
C7 O4 1.255(6) 2_656
C7 C8 1.501(7) .
C8 C13 1.361(7) .
C8 C9 1.405(7) .
C9 C10 1.361(7) .
C9 H9 0.9300 .
C10 C11 1.396(8) .
C10 C14 1.505(7) 7_666
C11 C12 1.361(8) .
C11 H11 0.9300 .
C12 C13 1.369(8) .
C12 C15 1.523(9) .
C13 H13 0.9300 .
C14 C10 1.505(7) 7_666
C16 C17 1.491(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N1 1.449(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N1 1.434(5) .
C18 C19 1.503(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N1 1.455(15) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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 0.275 -0.255 0.041 2404 394 ' '
